Mrv0541 01211412212D          

 23 22  0  0  0  0            999 V2000
   12.8980  -12.4614    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1835  -12.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125  -12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125  -11.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835  -11.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980  -10.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980  -13.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259  -13.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259  -14.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114  -13.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114  -14.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969  -13.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969  -14.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404  -13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548  -13.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403  -14.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548  -14.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693  -13.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836  -13.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691  -14.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836  -14.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8978  -14.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635  -11.8725    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
  7 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  CHG  2   1   1  23  -1
M  END
> <ID>
CHEBI:32915

> <NAME>
cetylpyridinium chloride

> <DEFINITION>
A pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat.

> <STAR>
3

> <SYNONYM>
N-hexadecylpyridinium chloride; N-cetylpyridinium chloride; hexadecylpyridinium chloride; cetylpyridinium chloride anhydrous; 1-palmitylpyridinium chloride; 1-cetylpyridinium chloride

> <IUPAC_NAME>
1-hexadecylpyridinium chloride

> <INN>
cloruro de cetilpiridinio; chlorure de cetylpyridinium; cetylpyridinium chloride; cetylpyridinii chloridum

> <FORMULA>
C21H38ClN

> <MASS>
339.98600

> <MONOISOTOPIC_MASS>
339.26928

> <CHARGE>
0

> <SMILES>
[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1

> <INCHI>
InChI=1S/C21H38N.ClH/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

> <INCHIKEY>
YMKDRGPMQRFJGP-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3578606

> <CAS_REGISTRY_NUMBER>
123-03-5

> <GMELIN_REGISTRY_NUMBER>
33016

> <CHEMIDPLUS>
123-03-5

> <WIKIPEDIA_ACCESSION>
Cetylpyridinium_Chloride

$$$$