1-Butyl-3-methylpyridinium bromide

C₁₀H₁₆BrNCAS 26576-85-2230.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆BrN
Molar mass: 230.15 g/mol
Exact mass: 229.0466 Da
logP: -0.91Crippen estimate
Polar surface area: 3.9 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

26576-85-2

SMILES

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

InChIKey

GNPWBXOERPGDFI-UHFFFAOYSA-M

InChI

InChI=1S/C10H16N.BrH/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

N-Butyl-3-methylpyridinium bromide

Work with 1-Butyl-3-methylpyridinium 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.

3-Methyl-N-butylpyridinium chloride125652-55-3Salt N-Butyl-3-methylpyridinium hexafluorophosphate845835-03-2Salt

Similar compounds

1-Butylpyridinium bromide874-80-663 % similar Dodecylpyridinium bromide104-73-454 % similar Cetylpyridinium bromide140-72-754 % similar Octylpyridinium bromide2534-66-954 % similar N-Butyl-4-methylpyridinium chloride112400-86-953 % similar 1-Butyl-4-methylpyridinium hexafluorophosphate401788-99-650 % similar 1-Butyl-4-methylpyridinium tetrafluoroborate343952-33-049 % similar 1,1′-Diheptyl-4,4′-bipyridinium dibromide6159-05-349 % similar

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

Same formula

Benzyltrimethylammonium bromide5350-41-4 1-Butyl-4-methylpyridinium bromide65350-59-6

Elsewhere

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