305
  -OEChem-05302104112D

 21 20  0     0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
104.107539070

> <PUBCHEM_MOLECULAR_FORMULA>
C5H14NO+

> <PUBCHEM_MOLECULAR_WEIGHT>
104.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.107539070

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
