2681
  -OEChem-01131113492D

 62 61  0     0  0  0  0  0  0999 V2000
    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
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    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
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    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
    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
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4749    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
    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
    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
   11.0588    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAAAAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_NAME>
hexadecyl(trimethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl(trimethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cetyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
RLGQACBPNDBWTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8

> <PUBCHEM_EXACT_MASS>
284.331725

> <PUBCHEM_MOLECULAR_FORMULA>
C19H42N+

> <PUBCHEM_MOLECULAR_WEIGHT>
284.54348

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.331725

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
3

$$$$