Cetylpyridinium chloride monohydrate

C₂₁H₄₀ClNOCAS 6004-24-6358.01 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 15

Hazards

Danger

H301 Toxic if swallowed98% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage93.1% of notifiers
H330 Fatal if inhaled95% of notifiers
H335 May cause respiratory irritation98% of notifiers
H400 Very toxic to aquatic life97% of notifiers
H410 Very toxic to aquatic life with long lasting effects86.1% of notifiers

Aggregated from 101 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, 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

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

Weigh it out

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

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

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 chloride123-03-5Anhydrous Cetylpyridinium bromide140-72-7Salt

Similar compounds

Dodecylpyridinium chloride104-74-589 % similar Tetradecylpyridinium chloride2785-54-889 % similar Butylpyridinium chloride1124-64-775 % similar Dodecylpyridinium bromide104-73-470 % similar Octylpyridinium bromide2534-66-970 % similar 1-Butylpyridinium bromide874-80-658 % similar 1-Butylpyridinium hexafluorophosphate186088-50-655 % similar 1-Butylpyridinium tetrafluoroborate203389-28-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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