1,2-dimethyl-3-propyl-1H-imidazol-3-ium; ditrifluoromethanesulfonylmethanidesulfonyltrifluoromethane

• ChemBase ID: 152970
• Molecular Formular: C12H15F9N2O6S3
• Molecular Mass: 550.4379288
• Monoisotopic Mass: 549.99485319
• SMILES: CCC[n+]1ccn(c1C)C.[C-](S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.CCC[n+]1ccn(c1C)C
• InChI: InChI=1S/C8H15N2.C4F9O6S3/c1-4-5-10-7-6-9(3)8(10)2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h6-7H,4-5H2,1-3H3;/q+1;-1
• InChIKey: LUWJQOLQUXTUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-propyl-1H-imidazol-3-ium; ditrifluoromethanesulfonylmethanidesulfonyltrifluoromethane
• IUPAC Traditional name: 2,3-dimethyl-1-propylimidazol-1-ium; ditrifluoromethanesulfonylmethanidesulfonyltrifluoromethane
• Synonyms: DMPIMe; 1,2-Dimethyl-3-propylimidazolium tris(trifluoromethylsulfonyl)methide; 1,2-二甲基-3-丙基咪唑三(三氟甲基磺酰)甲基化物

Database IDs

• CAS Number: 169051-77-8
• MDL Number: MFCD03788923
• PubChem SID: 24886676; 162247111
• PubChem CID: 16218491

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.38224983
• LogD (pH = 7.4): 0.38224983
• Log P: 4.4505057
• Molar Refractivity: 46.7516 cm^3
• Polarizability: 21.105703 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: <0.5% water
• Empirical Formula (Hill Notation): C12H15F9N2O6S3

DETAILS

Sigma Aldrich - 74305

Other Notes
Interfacial stability of Li in solvent-free ionic liquid1
Packaging
1 g in poly tube
Legal Information
Product protected by U.S. Patent 5,827,602 assigned to Covalent Associates, Inc. Woburn, MA, USA
Physical form
Fluorinated, hydrophobic ionic liquid