3-Methyl-N-butylpyridinium chloride

C10H16ClNCAS 125652-55-3185.69 g/mol

Open in Covalent MOL file
N+Cl−

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
125652-55-3
SMILES
CCCC[N+]1=CC=CC(=C1)C.[Cl-]
InChIKey
PHCASOSWUQOQAG-UHFFFAOYSA-M
InChI
InChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-6-10(2)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-3-methylpyridinium Chloride

Work with 3-Methyl-N-butylpyridinium 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-3-methylpyridinium bromide26576-85-2Salt N-Butyl-3-methylpyridinium hexafluorophosphate845835-03-2Salt

Similar compounds

Butylpyridinium chloride1124-64-763 % similar Dodecylpyridinium chloride104-74-554 % similar Cetylpyridinium chloride123-03-554 % similar Tetradecylpyridinium chloride2785-54-854 % similar 1-Butyl-4-methylpyridinium bromide65350-59-653 % similar 1-Butyl-4-methylpyridinium hexafluorophosphate401788-99-650 % similar Cetylpyridinium chloride monohydrate6004-24-650 % similar 1-Butyl-4-methylpyridinium tetrafluoroborate343952-33-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N-Dimethylphenethylamine hydrochloride10275-21-5 N-Butyl-4-methylpyridinium chloride112400-86-9 Phentermine hydrochloride1197-21-3 N,α-Dimethylphenethylamine hydrochloride300-42-5 Benzyltrimethylammonium chloride56-93-9

Elsewhere

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