1-benzyl-3-(6-{3-[6-(1-benzyl-1H-imidazol-3-ium-3-yl)hexyl]-1H-imidazol-3-ium-1-yl}hexyl)-1H-imidazol-3-ium trifluoride

• ChemBase ID: 157427
• Molecular Formular: C35H47F3N6
• Molecular Mass: 608.7830896
• Monoisotopic Mass: 608.38143019
• SMILES: c1ccc(cc1)Cn1cc[n+](c1)CCCCCCn1cc[n+](c1)CCCCCC[n+]1ccn(c1)Cc1ccccc1.[F-].[F-].[F-]
• Canonical SMILES: C(CCn1cc[n+](c1)CCCCCC[n+]1ccn(c1)Cc1ccccc1)CCC[n+]1ccn(c1)Cc1ccccc1.[F-].[F-].[F-]
• InChI: InChI=1S/C35H47N6.3FH/c1(3-13-21-38-25-27-40(32-38)29-34-15-7-5-8-16-34)11-19-36-23-24-37(31-36)20-12-2-4-14-22-39-26-28-41(33-39)30-35-17-9-6-10-18-35;;;/h5-10,15-18,23-28,31-33H,1-4,11-14,19-22,29-30H2;3*1H/q+3;;;/p-3
• InChIKey: LNXWGVWPLFIIRO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(6-{3-[6-(1-benzyl-1H-imidazol-3-ium-3-yl)hexyl]-1H-imidazol-3-ium-1-yl}hexyl)-1H-imidazol-3-ium trifluoride
• IUPAC Traditional name: 3-benzyl-1-(6-{3-[6-(3-benzylimidazol-1-ium-1-yl)hexyl]imidazol-3-ium-1-yl}hexyl)imidazol-1-ium trifluoride
• Synonyms: 1,3-Imidazolium-bis-(1-hexyl-3-benzyl-imidazolium)-trifluoride solution; 1,3-Bis[6-(3-benzyl-1-imidazolio)-hexyl]imidazolium trifluoride solution; 1,3-咪唑鎓-双-(1-己基-3-苄基-咪唑鎓)-三氟化物 溶液; 1,3-双[6-(3-苄基-1-咪唑)-己基]三氟咪唑鎓 溶液

Database IDs

• CAS Number: 1245190-26-4
• MDL Number: MFCD16652559
• PubChem SID: 162251564
• PubChem CID: 71312488

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.3708134
• LogD (pH = 7.4): -4.3708134
• Log P: -4.3708134
• Molar Refractivity: 169.2693 cm^3
• Polarizability: 65.252045 Å^3
• Polar Surface Area: 26.43 Å^2
• Rotatable Bonds: 18
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: 0.005 M in H2O
• Suitability: suitable for LC-MS
• Antion Traces: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C35H47F3N6