Mrv1909 03112120152D          

 23 22  0  0  0  0            999 V2000
    4.1901   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8577    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   5   1  23  -1
M  END
> <DATABASE_ID>
DBSALT003166

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
JBIROUFYLSSYDX-UHFFFAOYSA-M

> <FORMULA>
C21H38ClN

> <MOLECULAR_WEIGHT>
339.99

> <EXACT_MASS>
339.2692779

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999922333

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48322814952337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(dodecyl)dimethylazanium chloride

> <JCHEM_LOGP>
2.6327543011949213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.10976193549863

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
111.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
benzododecinium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003166

> <NAME>
Benzododecinium chloride

> <DRUG_DRUGBANK_ID>
DB13282

> <DRUG_NAME>
Benzododecinium

> <CAS_NUMBER>
139-07-1

> <UNII>
Y5A751G47H

$$$$