1-Butyl-3-methylimidazolium methanesulfonate

C₉H₁₈N₂O₃SCAS 342789-81-5234.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₈N₂O₃S
Molar mass: 234.31 g/mol
Exact mass: 234.1038 Da
logP: 0.27Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed99% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage90.9% of notifiers

Aggregated from 486 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Identifiers

CAS number

342789-81-5

SMILES

CCCCN1C=C[N+](=C1)C.CS(=O)(=O)[O-]

InChIKey

PUHVBRXUKOGSBC-UHFFFAOYSA-M

InChI

InChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

Weigh it out

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

Work with 1-Butyl-3-methylimidazolium methanesulfonate

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.

Methanesulfonic acid75-75-2Free acid 1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-5Salt 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-3Salt Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt Benztropine mesylate132-17-2Salt 1-Butyl-3-methylimidazolium chloride79917-90-1Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt

Similar compounds

1-Hexyl-3-methylimidazolium trifluoromethanesulfonate460345-16-859 % similar 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-557 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-957 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-657 % similar 1-Decyl-3-methylimidazolium chloride171058-18-757 % similar 1-Decyl-3-methylimidazolium bromide188589-32-457 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-657 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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