Mrv1652312081619462D          

 16 13  0  0  0  0            999 V2000
   -1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2467   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7437    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  4   2   1  11   1  15  -1  16  -1
M  END
> <DATABASE_ID>
DBSALT001082

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H30N2.2BrH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
FAPSXSAPXXJTOU-UHFFFAOYSA-L

> <FORMULA>
C12H30Br2N2

> <MOLECULAR_WEIGHT>
362.194

> <EXACT_MASS>
360.077575

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43640317417658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-6.64939950494349

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
88.5464

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethonium dibromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001082

> <NAME>
Hexamethonium Bromide

> <DRUG_DRUGBANK_ID>
DB08960

> <DRUG_NAME>
Hexamethonium

> <CAS_NUMBER>
55-97-0

> <UNII>
8J77X3S603

$$$$