chempirical

Cetylpyridinium chloride monohydrate

C21H40ClNOCAS 6004-24-6358.01 g/mol

Open in Covalent MOL file
N+H2OCl−

Properties

Molecular formula
C21H40ClNO
Molar mass
358.01 g/mol
Exact mass
357.2798 Da
Melting point
77–78 °C
logP
2.63Crippen estimate
Polar surface area
35.4 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
15

Identifiers

CAS number
6004-24-6
SMILES
CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey
NFCRBQADEGXVDL-UHFFFAOYSA-M
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

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Names and synonyms

4 names
  • Pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1)
  • Pyridinium, 1-hexadecyl-, chloride, monohydrate
  • N-Hexadecylpyridinium chloride monohydrate
  • N-Cetylpyridinium chloride monohydrate

Work with Cetylpyridinium chloride monohydrate

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

Similar compounds

Dodecylpyridinium chloride104-74-589 % similar Cetylpyridinium chloride123-03-589 % similar Tetradecylpyridinium chloride2785-54-889 % similar Butylpyridinium chloride1124-64-775 % similar Dodecylpyridinium bromide104-73-470 % similar Cetylpyridinium bromide140-72-770 % similar Octylpyridinium bromide2534-66-970 % similar 3-Methyl-N-butylpyridinium chloride125652-55-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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