chempirical

1-Methyl-3-N-octylimidazolium bromide

C12H23BrN2CAS 61545-99-1275.23 g/mol

Open in Covalent MOL file
NN+Br−

Properties

Molecular formula
C12H23BrN2
Molar mass
275.23 g/mol
Exact mass
274.1045 Da
logP
-0.32Crippen estimate
Polar surface area
8.8 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
61545-99-1
SMILES
CCCCCCCCN1C=C[N+](=C1)C.[Br-]
InChIKey
URVSXZLUUCVGQM-UHFFFAOYSA-M
InChI
InChI=1S/C12H23N2.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1

Weigh it out

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

Work with 1-Methyl-3-N-octylimidazolium 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.

1-Octyl-3-methylimidazolium hexafluorophosphate304680-36-2Salt 1-Octyl-3-methylimidazolium chloride64697-40-1Salt

Similar compounds

1-Hexadecyl-3-methylimidazolium bromide132361-22-9100 % similar 1-Decyl-3-methylimidazolium bromide188589-32-4100 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-6100 % similar 1-Hexyl-3-methylimidazolium bromide85100-78-3100 % similar 1-Butyl-3-methylimidazolium bromide85100-77-287 % similar 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-582 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-682 % similar 1-Decyl-3-methylimidazolium chloride171058-18-782 % similar

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

Elsewhere

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