Mrv1718005081813292D          

 23 22  0  0  0  0            999 V2000
    1.0524    2.0103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9624    2.0045    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.4655    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7 10  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DBSALT002695

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
DVBJBNKEBPCGSY-UHFFFAOYSA-M

> <FORMULA>
C21H38BrN

> <MOLECULAR_WEIGHT>
384.446

> <EXACT_MASS>
383.218763

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20914378743763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hexadecylpyridin-1-ium bromide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
3.4709280238615885

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
99.14209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetylpyridinium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002695

> <NAME>
Cetylpyridinium bromide

> <DRUG_DRUGBANK_ID>
DB11073

> <DRUG_NAME>
Cetylpyridinium

> <CAS_NUMBER>
140-72-7

> <UNII>
O77BKZ14DE

$$$$