Mrv1909 01202020082D          

 27 26  0  0  0  0            999 V2000
   -5.7160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2705   -2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.0874    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  24   1  27  -1
M  END
> <DATABASE_ID>
DBSALT002521

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
UUSQFLGKGQEVCM-UHFFFAOYSA-M

> <FORMULA>
C23H42ClNO2

> <MOLECULAR_WEIGHT>
400.04

> <EXACT_MASS>
399.2904073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014024097692118

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25952068332258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(dodecyl)bis(2-hydroxyethyl)azanium chloride

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
1.2525502771949197

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.268168229062274

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.665980452059673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2506294397127315

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
123.78049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002521

> <NAME>
Benzoxonium chloride

> <DRUG_DRUGBANK_ID>
DB13565

> <DRUG_NAME>
Benzoxonium

> <CAS_NUMBER>
19379-90-9

> <UNII>
12IMO9R11X

$$$$