1245
  Mrv0541 02231215212D          

 18 17  0  0  0  0            999 V2000
    2.3643   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2230    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6354   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  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 12  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB01245

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

> <INCHI_KEY>
MTCUAOILFDZKCO-UHFFFAOYSA-N

> <FORMULA>
C16H38N2

> <MOLECULAR_WEIGHT>
258.4863

> <EXACT_MASS>
258.303499226

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.941047872293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
106.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01245

> <SECONDARY_ACCESSION_NUMBERS>
APRD00696

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Decamethonium

> <SYNONYMS>
Decamethonium; Decamethonium cation; Decamethonium ion; Decamethonum; Decamethylenebis(trimethylammonium); N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium

> <SALTS>
Decamethonium bromide

$$$$