Mrv1572003281617542D          

 21 19  0  0  0  0            999 V2000
   -6.0730    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.4544    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0730    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  2  17   1  21  -1
M  END
> <DATABASE_ID>
DBSALT001770

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C

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

> <INCHI_KEY>
WOWHHFRSBJGXCM-UHFFFAOYSA-M

> <FORMULA>
C19H42ClN

> <MOLECULAR_WEIGHT>
320.0

> <EXACT_MASS>
319.3005781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
41.085984146088826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecyltrimethylazanium chloride

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
104.98729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl-trimethyl-ammonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001770

> <NAME>
Cetrimonium chloride

> <DRUG_DRUGBANK_ID>
DB01718

> <DRUG_NAME>
Cetrimonium

> <CAS_NUMBER>
112-02-7

> <UNII>
UC9PE95IBP

$$$$