CAT
  Mrv0541 02231216272D          

 16 15  0  0  0  0            999 V2000
    2.7877   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.1149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB02779

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

> <INCHI_KEY>
VICYBMUVWHJEFT-UHFFFAOYSA-N

> <FORMULA>
C15H34N

> <MOLECULAR_WEIGHT>
228.4372

> <EXACT_MASS>
228.269125093

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.509352446939836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyltrimethylazanium

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9082811838615883

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
86.58330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02779

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyltrimethylammonium

> <SYNONYMS>
Dodecane-trimethylamine; Dodecyl-trimethyl-azanium; Dodecyltrimethylammonium ion; laurtrimonium; laurtrimonium cation; laurtrimonium ion; n-Dodecyltrimethylammonium; N,N,N-Trimethyl-1-dodecanaminium

> <SALTS>
laurtrimonium bromide

$$$$