Cetylpyridinium bromide

C₂₁H₃₈BrNCAS 140-72-7384.45 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₁H₃₈BrN
Molar mass: 384.45 g/mol
Exact mass: 383.2188 Da
Melting point: 64.5 °C
logP: 3.46Crippen estimate
Polar surface area: 3.9 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 15

Hazards

Danger

H302 Harmful if swallowed96.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled84.3% of notifiers
H335 May cause respiratory irritation98% of notifiers
H413 May cause long lasting harmful effects to aquatic life80.4% of notifiers

Aggregated from 51 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+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

140-72-7

SMILES

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

InChIKey

DVBJBNKEBPCGSY-UHFFFAOYSA-M

InChI

InChI=1S/C21H38N.BrH/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

Weigh it out

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

Names and synonyms

22 names · show all

Hexadecylpyridine bromide
Cetapharm
Pyridinium, 1-hexadecyl-, bromide (1:1)
1-Hexadecylpyridinium bromide
Pyridinium, 1-hexadecyl-, bromide
Pyridinium, 1-cetyl-, bromide
Cetazol
Fixanol C
Sterogenol
Bromocet
Seprisan
Nitrogenol
N-Cetylpyridinium bromide
N-Hexadecylpyridinium bromide
Morpan CBP
Acetoquat CPB
Hexadecylpyridinium bromide
1-Cetylpyridinium bromide
Cetasol
TsPB
CPB
Cetazol 80

Work with Cetylpyridinium bromide

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 chloride123-03-5Salt Cetylpyridinium chloride monohydrate6004-24-6Salt

Similar compounds

Dodecylpyridinium bromide104-73-4100 % similar Octylpyridinium bromide2534-66-9100 % similar 1-Butylpyridinium bromide874-80-684 % similar Dodecylpyridinium chloride104-74-578 % similar Tetradecylpyridinium chloride2785-54-878 % similar 1-Propylpyridinium bromide873-71-269 % similar 1,1′-Diheptyl-4,4′-bipyridinium dibromide6159-05-369 % similar Butylpyridinium chloride1124-64-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzododecinium bromide7281-04-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook