3-methyl-1-propylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 152971
• Molecular Formular: C11H14F6N2O4S2
• Molecular Mass: 416.3602792
• Monoisotopic Mass: 416.02991826
• SMILES: CCC[n+]1cccc(c1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCC[n+]1cccc(c1)C
• InChI: InChI=1S/C9H14N.C2F6NO4S2/c1-3-6-10-7-4-5-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7-8H,3,6H2,1-2H3;/q+1;-1
• InChIKey: JNHAYTMSFWSOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 3-methyl-1-propylpyridin-1-ium; bistriflylimide anion
• Synonyms: PMPIm; 3-Methyl-1-propylpyridinium bis(trifluormethylsulfonyl)imide; 3-甲基-1-丙基吡啶双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 817575-06-7
• MDL Number: MFCD03788933
• PubChem SID: 24858445; 162247112
• PubChem CID: 16211948

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: <0.5% water
• Empirical Formula (Hill Notation): C11H14F6N2O4S2

DETAILS

Sigma Aldrich - 30565

Packaging
1 g in poly tube
5 g in poly bottle
Legal Information
Product protected by U.S. Patent 5,827,602 assigned to Covalent Associates, Inc. Woburn, MA, USA
Physical form
fluorated, hydrophobe ionic liquid