Cetylpyridinium chloride

C₂₁H₃₈ClNCAS 123-03-5339.99 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₁H₃₈ClN
Molar mass: 339.99 g/mol
Exact mass: 339.2693 Da
Density: 0.83 g/mL
Melting point: 80 °C
Water solubility: very soluble
logP: 3.46Crippen estimate
Polar surface area: 3.9 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 15

Hazards

Danger

H301 Toxic if swallowed33.7% of notifiers
H302 Harmful if swallowed46% of notifiers
H315 Causes skin irritation80.7% of notifiers
H318 Causes serious eye damage72.7% of notifiers
H330 Fatal if inhaled80.2% of notifiers
H335 May cause respiratory irritation78.6% of notifiers
H400 Very toxic to aquatic life79.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects13.9% of notifiers

Aggregated from 187 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

123-03-5

SMILES

CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]

InChIKey

YMKDRGPMQRFJGP-UHFFFAOYSA-M

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

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

42 names · show all

Pyridinium, 1-hexadecyl-, chloride (1:1)
1-Hexadecylpyridinium chloride
Pyridinium, 1-hexadecyl-, chloride
Cepacol chloride
Cetamium
N-Cetylpyridinium chloride
n-Hexadecylpyridinium chloride
Hexadecylpyridinium chloride
Pyrisept
Ammonyx CPC
Ceprim
Aktivex
Biosept
1-Cetylpyridinium chloride
Quaternario CPC
Acetoquat CPC
Intexsan CPC
Ceepryn chloride
Pristacin
1-Palmitylpyridinium chloride
Cetafilm
CPC
Merocet
Merothol
Ipanol
1-n-Hexadecanepyridinium chloride
Newkalgen B 651P
Pionin B 651P
CPC (onium compound)
Dobendan
Cepacol
Medilave
Cecure
Halset
NB 401
NB 002
TsPKh
NB 003
Septolete
N-Cetylpyridium chloride
Ronacare CPC
C 9002

Work with Cetylpyridinium chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cetylpyridinium chloride monohydrate6004-24-6Hydrate Cetylpyridinium bromide140-72-7Salt

Similar compounds

Dodecylpyridinium chloride104-74-5100 % similar Tetradecylpyridinium chloride2785-54-8100 % similar Butylpyridinium chloride1124-64-784 % similar Dodecylpyridinium bromide104-73-478 % similar Octylpyridinium bromide2534-66-978 % similar 1-Butylpyridinium bromide874-80-664 % similar 1-Butylpyridinium hexafluorophosphate186088-50-660 % similar 1-Butylpyridinium tetrafluoroborate203389-28-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyldodecyldimethylammonium chloride139-07-1

Elsewhere

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