ethyldimethylpropylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 143139
• Molecular Formular: C9H18F6N2O4S2
• Molecular Mass: 396.3706392
• Monoisotopic Mass: 396.06121839
• SMILES: CCC[N+](C)(C)CC.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.CCC[N+](CC)(C)C
• InChI: InChI=1S/C7H18N.C2F6NO4S2/c1-5-7-8(3,4)6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1
• InChIKey: FKXJTTMLNYZAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyldimethylpropylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: bistriflylimide anion; ethyldimethylpropylazanium
• Synonyms: Ethyldimethylpropylammonium bis(trifluoromethylsulfonyl)imide; 乙基二甲基丙基铵双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 258273-77-7
• MDL Number: MFCD09038862
• PubChem SID: 162237361
• PubChem CID: 71310880

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

• German water hazard class: 3

Product Information

• Purity: 99%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C9H18F6N2O4S2

DETAILS

Sigma Aldrich - 727989

Packaging
1, 5 g in glass bottle