1-butyl-1-methylpiperidin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 141822
• Molecular Formular: C12H22F6N2O4S2
• Molecular Mass: 436.4344992
• Monoisotopic Mass: 436.09251851
• SMILES: CCCC[N+]1(CCCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.CCCC[N+]1(C)CCCCC1
• InChI: InChI=1S/C10H22N.C2F6NO4S2/c1-3-4-8-11(2)9-6-5-7-10-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H2,1-2H3;/q+1;-1
• InChIKey: ZDMWZUAOSLBMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpiperidin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-butyl-1-methylpiperidin-1-ium; bistriflylimide anion
• Synonyms: 1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide; 1-丁基-1-甲基哌啶鎓双(三氟甲磺酰)亚胺

Database IDs

• CAS Number: 623580-02-9
• MDL Number: MFCD14156017
• Beilstein Number: 10137193
• PubChem SID: 162236056
• PubChem CID: 12184311

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.5% (19F-NMR); 97%
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C12H22F6N2O4S2

DETAILS

Sigma Aldrich - 713074

Packaging
5, 50 g in poly bottle