3-methyl-1-octyl-2,3-dihydro-1H-imidazol-1-ium; trifluoro(trifluoromethanesulfonylmethanesulfonyl)methane

• ChemBase ID: 798402
• Molecular Formular: C15H26F6N2O4S2+
• Molecular Mass: 476.4983592
• Monoisotopic Mass: 476.12381864
• SMILES: C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.[N+]1(CN(C=C1)C)CCCCCCCC
• Canonical SMILES: FC(S(=O)(=O)CS(=O)(=O)C(F)(F)F)(F)F.CCCCCCCC[N+]1C=CN(C1)C
• InChI: InChI=1S/C12H24N2.C3H2F6O4S2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h10-11H,3-9,12H2,1-2H3;1H2/p+1
• InChIKey: BHGIRYAQEQRJMK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-octyl-2,3-dihydro-1H-imidazol-1-ium; trifluoro(trifluoromethanesulfonylmethanesulfonyl)methane
• IUPAC Traditional name: 3-methyl-1-octyl-1,2-dihydroimidazol-1-ium; trifluoro(trifluoromethanesulfonylmethanesulfonyl)methane
• Synonyms: 1-octyl-3-methyl-1h-imidazolium bis((trifluoromethyl)sulfonyl)methane salt

Database IDs

• CAS Number: 916729-96-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0088007
• LogD (pH = 7.4): 2.0088007
• Log P: 2.0088007
• Molar Refractivity: 33.0077 cm^3
• Polarizability: 14.911703 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%