chempirical

1-Butyl-3-methylimidazolium methanesulfonate

C9H18N2O3SCAS 342789-81-5234.31 g/mol

Open in Covalent MOL file
NN+SOOO−
Sulfonic acid

Properties

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

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
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 Benztropine mesylate132-17-2Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt Bromocriptine mesylate22260-51-1Salt 1-Butyl-3-methylimidazolium chloride79917-90-1Salt Deferoxamine mesylate138-14-7Salt Tricaine methanesulfonate886-86-2Salt 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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