CETYLPYRIDINIUM CHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII D9OM4SK49P

Structure

InChI Key NFCRBQADEGXVDL-UHFFFAOYSA-M
Smiles CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40ClNO
Molecular Weight 358.01
AlogP 6.46
Number of Rotational Bond 15.0
Polar Surface Area 3.88
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77.95-166.61
Unclassified protein
- - - - 101-102
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 77.95-166.61
Escherichia coli
- - - - 101-102

Cross References

Resources Reference
ChEBI 3566
ChEMBL CHEMBL2003538
FDA SRS D9OM4SK49P
PubChem 22324
SureChEMBL SCHEMBL93923
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