151731
  -OEChem-05302104212D

 68 67  0     0  0  0  0  0  0999 V2000
    5.4641    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6305    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
151731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABIAAAADAAAEAAAQAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexadecanoyloxyethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[2-(1-oxohexadecoxy)ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexadecanoyloxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_NAME>
2-hexadecanoyloxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexadecanoyloxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexadecanoyloxyethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h5-20H2,1-4H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
ODYPFMHOOQOHEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
342.337204646

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
342.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.337204646

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

$$$$
