Mrv1572003281619492D          

 27 26  0  0  0  0            999 V2000
   -4.8252   -0.2062    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.8906   -3.5063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1762   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  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 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  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 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBSALT001775

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46N.BrH/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;1H/q+1;/p-1

> <INCHI_KEY>
DLNWMWYCSOQYSQ-UHFFFAOYSA-M

> <FORMULA>
C25H46BrN

> <MOLECULAR_WEIGHT>
440.554

> <EXACT_MASS>
439.281363

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.614537076743034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(hexadecyl)dimethylazanium bromide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.411028961194921

> <ALOGPS_LOGS>
-7.67

> <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>
9.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(hexadecyl)dimethylazanium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001775

> <NAME>
Cetalkonium bromide

> <DRUG_DRUGBANK_ID>
DB11583

> <DRUG_NAME>
Cetalkonium

> <CAS_NUMBER>
3529-04-2

> <UNII>
UHU0390Z3J

$$$$