Mrv1909 03112120122D          

 23 22  0  0  0  0            999 V2000
   -4.3315    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.0390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    1.1924    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  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  1  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  2  0  0  0  0
M  CHG  2   5   1  23  -1
M  END
> <DATABASE_ID>
DBSALT003165

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N.BrH/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>
KHSLHYAUZSPBIU-UHFFFAOYSA-M

> <FORMULA>
C21H38BrN

> <MOLECULAR_WEIGHT>
384.446

> <EXACT_MASS>
383.218763

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <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 bromide

> <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>
DBSALT003165

> <NAME>
Benzododecinium bromide

> <DRUG_DRUGBANK_ID>
DB13282

> <DRUG_NAME>
Benzododecinium

> <CAS_NUMBER>
7281-04-1

> <UNII>
IRY12B2TQ6

$$$$