Mrv1909 02152116362D          

 25 24  0  0  0  0            999 V2000
   -1.9624   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -5.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -5.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.8876    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4679   -0.2062    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6 23  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  6 24  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  7 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
  3  5  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
 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 22  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_ID>
DB16590

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
OCBHHZMJRVXXQK-UHFFFAOYSA-M

> <FORMULA>
C23H42ClN

> <MOLECULAR_WEIGHT>
368.05

> <EXACT_MASS>
367.3005781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999922333

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7483204395895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyldimethyltetradecylazanium chloride

> <JCHEM_LOGP>
3.52189163119492

> <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>
120.39789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alkyl dimethyl benzyl ammonium chloride (C12-C18)

> <SYNONYMS>
(C12-C18) Alkyldimethylbenzyl ammonium chloride; (C12-C18)Alkylbenzyldimethylammonium chloride; (C12-C18)Alkyldimethylbenzylammonium chloride; Alkyl(C12-C18)benzyldimethylammonium chloride; C12-18-Alkyldimethylbenzyl ammonium chlorides

> <PRODUCTS>
Devolver Disinfecting Wipes; Disinfecting Wipes; SINBIO Sanitizer S-300

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