3-methyl-1-octyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 297346
• Molecular Formular: C14H23F6N3O4S2
• Molecular Mass: 475.4705392
• Monoisotopic Mass: 475.10341755
• SMILES: C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C[n+]1cn(cc1)CCCCCCCC
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.CCCCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C12H23N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,3-9H2,1-2H3;/q+1;-1
• InChIKey: LECQXINNQGHJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-octyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-octyl-3-methylimidazolium; bistriflylimide anion
• Synonyms: 1-n-Octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide; 1-Methyl-3-n-octylimidazolium bis(trifluoromethylsulfonyl)imide

Database IDs

• CAS Number: 178631-04-4
• MDL Number: MFCD08458946
• PubChem SID: 180682877
• PubChem CID: 12184591

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%