Mrv1718001171816582D          

 20 18  0  0  0  0            999 V2000
   -2.5840    2.9226    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.0120    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2179    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.9226    0.0000 C   0  0  0  0  0  0  0  0  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBSALT002623

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
FARBQUXLIQOIDY-UHFFFAOYSA-M

> <FORMULA>
C18H40ClN

> <MOLECULAR_WEIGHT>
305.98

> <EXACT_MASS>
305.284928

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5840897411922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyldioctylazanium chloride

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.232180198528253

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
100.45689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyldioctylazanium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002623

> <NAME>
Dioctyldimonium chloride

> <DRUG_DRUGBANK_ID>
DB13970

> <DRUG_NAME>
Dioctyldimonium

> <CAS_NUMBER>
5538-94-3

> <UNII>
0X0RL40Y6H

$$$$