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Chemical structure of Cetylpyridinium chloride monohydrate

GC35658

Cetylpyridinium chloride monohydrate

Also known as 1-hexadecylpyridin-1-ium;chloride;hydrate

Cetylpyridinium chloride monohydrate is a cationic quaternary ammonium compound, used in some types of mouthwashes, toothpastes, throat and nasal sprays, is an antiseptic that kills bacteria and other microorganisms, effective in preventing dental plaque and reducing gingivitis

ChemicalCAS6004-24-6MW358FormulaC21H40ClNO
CAS number
6004-24-6
Molecular weight
358
Formula
C21H40ClNO
Solubility
Water: ≥ 100 mg/mL (279·33 mM); DMSO: 20 mg/mL (55·87 mM)
InChIKey
NFCRBQADEGXVDL-UHFFFAOYSA-M
Catalogue number
GC35658
Brand
GLPBIO
Computed properties PubChem CID 22324 · TPSA 4.9 Ų · H-bond donors 1 · H-bond acceptors 2
TPSA
4.9 Ų
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
15
Heavy atoms
24

SMILES CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]

Computed descriptors from PubChem (CID 22324), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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