Mrv1572003281619472D          

 26 26  0  0  0  0            999 V2000
   -2.1777   -3.5062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4632   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  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 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  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 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB11583

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1

> <INCHI_KEY>
QDYLMAYUEZBUFO-UHFFFAOYSA-N

> <FORMULA>
C25H46N

> <MOLECULAR_WEIGHT>
360.649

> <EXACT_MASS>
360.362476905

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.614537076743034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(hexadecyl)dimethylazanium

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.411028961194921

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.10976193549863

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
129.59990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(hexadecyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11583

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cetalkonium

> <SYNONYMS>
Benzylhexadecyldimethylammonium; Cetalkonium cation; Cetalkonium ion

> <PRODUCTS>
Bionet Lozenge; Emercol Loz; Teejel Gel

> <SALTS>
Cetalkonium bromide; Cetalkonium chloride

$$$$