16A
  Mrv0541 02231215402D          

 20 19  0  0  0  0            999 V2000
   -6.5465    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.1323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6004    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.8468    0.0000 C   0  0  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  1  17   1
M  END
> <DATABASE_ID>
DB01718

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
RLGQACBPNDBWTB-UHFFFAOYSA-N

> <FORMULA>
C19H42N

> <MOLECULAR_WEIGHT>
284.5435

> <EXACT_MASS>
284.331725349

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.085984146088826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecyltrimethylazanium

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-7.79

> <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>
104.98729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01718

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00048; DB13159

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cetrimonium

> <SYNONYMS>
Cetrimonium cation; Cetrimonium ion; Cetyl-Trimethyl-Ammonium; Cetyltrimethylammonium; Cetyltrimethylammonium cation; Cetyltrimethylammonium ion; Hexadecyltrimethylammonium; Hexadecyltrimethylammonium cation; Hexadecyltrimethylammonium ion; N,N,N-Trimethyl-1-hexadecanaminium; Trimethylhexadecylammonium

> <PRODUCTS>
Bye Bye Burn Lot; Cetrimide Aqueous Soln 1%; Cetrimide Cream 0.5%; Cetrimide Tincture 0.5%; Chlorhexidine-cetrimide Soltn Conc; Derma Wound-Eaz; Dr. Zheng bacteriostatic solution; Resdan Dandruff Treatment Liquid 1%; Salvesept Crm; Savlodil; Savlon Crm 0.5%; Savlon Hospital Concentrate; Xylonor; Xylonor Gel; Xylonor Spray

> <SALTS>
Cetrimonium bromide; Cetrimonium carboxydecyl PEG-8 dimethicone; Cetrimonium chloride; Cetrimonium hydroxide

$$$$