Mrv0541 01211412232D          

 24 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
    8.5293  -11.7433    0.0000 O   0  0  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:3566

> <NAME>
cetylpyridinium chloride monohydrate

> <STAR>
3

> <SYNONYM>
cetylpyridinium chloride monohydrate; 1-hexadecylpyridinium chloride monohydrate

> <IUPAC_NAME>
1-hexadecylpyridinium chloride--water (1/1)

> <FORMULA>
C21H40ClNO; C21H38N.H2O.Cl

> <MASS>
358.00100

> <MONOISOTOPIC_MASS>
357.27984

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H38N.ClH.H2O/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;1H2/q+1;;/p-1

> <INCHIKEY>
NFCRBQADEGXVDL-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
6004-24-6

> <GMELIN_REGISTRY_NUMBER>
717786

> <CHEMIDPLUS>
6004-24-6

> <KEGG_COMPOUND_ACCESSION>
C11307

> <KEGG_DRUG_ACCESSION>
D01062

$$$$