1-({3,5-bis[(3-butyl-1H-imidazol-3-ium-1-yl)methyl]-2,4,6-trimethylphenyl}methyl)-3-butyl-1H-imidazol-3-ium trifluoride

• ChemBase ID: 157382
• Molecular Formular: C33H51F3N6
• Molecular Mass: 588.7934496
• Monoisotopic Mass: 588.41273032
• SMILES: CCCC[n+]1ccn(c1)Cc1c(c(c(c(c1C)Cn1cc[n+](c1)CCCC)C)Cn1cc[n+](c1)CCCC)C.[F-].[F-].[F-]
• Canonical SMILES: CCCC[n+]1ccn(c1)Cc1c(C)c(Cn2cc[n+](c2)CCCC)c(c(c1C)Cn1cc[n+](c1)CCCC)C.[F-].[F-].[F-]
• InChI: InChI=1S/C33H51N6.3FH/c1-7-10-13-34-16-19-37(25-34)22-31-28(4)32(23-38-20-17-35(26-38)14-11-8-2)30(6)33(29(31)5)24-39-21-18-36(27-39)15-12-9-3;;;/h16-21,25-27H,7-15,22-24H2,1-6H3;3*1H/q+3;;;/p-3
• InChIKey: QTRRXVUJTFLYCE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3,5-bis[(3-butyl-1H-imidazol-3-ium-1-yl)methyl]-2,4,6-trimethylphenyl}methyl)-3-butyl-1H-imidazol-3-ium trifluoride
• IUPAC Traditional name: 3-({3,5-bis[(3-butylimidazol-3-ium-1-yl)methyl]-2,4,6-trimethylphenyl}methyl)-1-butylimidazol-1-ium trifluoride
• Synonyms: 1,1′,1″-[(2,4,6-Trimethyl-1,3,5- benzenetriyl)tris(methylene)]tris[3-butyl-1H-imidazolium] trifluoride; 1,3,5-Tris[(3-butyl-imidazolium)methyl]-2,4,6-trimethylbenzene trifluoride solution; 1,3,5-三[(3-丁基-咪唑鎓)甲基]-2,4,6-三甲基苯三氟化物 溶液; 1,1′,1″-[(2,4,6-三甲基-1,3,5-三苯基)三(亚甲基)]三[3-丁基-1H-咪唑]三氟化物

Database IDs

• MDL Number: MFCD16660792
• PubChem SID: 162251519
• PubChem CID: 71312461

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.6707404
• LogD (pH = 7.4): -3.6707404
• Log P: -3.6707404
• Molar Refractivity: 165.0243 cm^3
• Polarizability: 62.76747 Å^3
• Polar Surface Area: 26.43 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311

Product Information

• Purity: ≥96.0% (HPLC)
• Concentration: 0.0025 M in methanol: water (1:1)
• Suitability: suitable for LC-MS
• Empirical Formula (Hill Notation): C33H51F3N6