N-Butyl-4-methylpyridinium chloride

C₁₀H₁₆ClNCAS 112400-86-9185.69 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆ClN
Molar mass: 185.69 g/mol
Exact mass: 185.0971 Da
logP: -0.91Crippen estimate
Polar surface area: 3.9 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

112400-86-9

SMILES

CCCC[N+]1=CC=C(C=C1)C.[Cl-]

InChIKey

YTSDTJNDMGOTFN-UHFFFAOYSA-M

InChI

InChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-10(2)6-9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

1 names

1-Butyl-4-methylpyridinium Chloride

Work with N-Butyl-4-methylpyridinium 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.

1-Butyl-4-methylpyridinium hexafluorophosphate401788-99-6Salt 1-Butyl-4-methylpyridinium bromide65350-59-6Salt 1-Butyl-4-methylpyridinium tetrafluoroborate343952-33-0Salt

Similar compounds

Butylpyridinium chloride1124-64-762 % similar Dodecylpyridinium chloride104-74-553 % similar Cetylpyridinium chloride123-03-553 % similar Tetradecylpyridinium chloride2785-54-853 % similar 1-Butyl-3-methylpyridinium bromide26576-85-253 % similar N-Butyl-3-methylpyridinium hexafluorophosphate845835-03-253 % similar Cetylpyridinium chloride monohydrate6004-24-649 % similar 1,1′-Diheptyl-4,4′-bipyridinium dibromide6159-05-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N-Dimethylphenethylamine hydrochloride10275-21-5 Phentermine hydrochloride1197-21-3 3-Methyl-N-butylpyridinium chloride125652-55-3 N,α-Dimethylphenethylamine hydrochloride300-42-5 Benzyltrimethylammonium chloride56-93-9

Elsewhere

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