59040790
  -OEChem-05302104322D

 72 71  0     0  0  0  0  0  0999 V2000
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0560   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0685    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4670    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9345    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3330    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 18  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 19  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 20  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 24  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 25  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 26  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 25  2  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59040790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADhgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABIAAQADAAAEgAAYAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[2-[(Z)-1-oxooctadec-9-enoxy]ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
trimethyl-[2-[(<I>Z</I>)-octadec-9-enoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_NAME>
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
PVXGXBXEHLTWOE-SEYXRHQNSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
368.352854710

> <PUBCHEM_MOLECULAR_FORMULA>
C23H46NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
368.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC[N+](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.352854710

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
