1-methyl-3-octyl-1H-imidazol-3-ium sulfate

• ChemBase ID: 798290
• Molecular Formular: C12H23N2O4S-
• Molecular Mass: 291.38702
• Monoisotopic Mass: 291.13785323
• SMILES: S(=O)(=O)([O-])[O-].[n+]1(cn(cc1)C)CCCCCCCC
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCCCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C12H23N2.H2O4S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-5(2,3)4/h10-12H,3-9H2,1-2H3;(H2,1,2,3,4)/q+1;/p-2
• InChIKey: RRABSTHQUPQUTI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-octyl-1H-imidazol-3-ium sulfate
• IUPAC Traditional name: 1-octyl-3-methylimidazolium sulfate
• Synonyms: 1-octyl-3-methylimidazolium sulfate

Database IDs

• CAS Number: 497258-85-2

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%