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编号: 157382
• 分子式: C33H51F3N6
• 平均质量: 588.7934496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-({3,5-bis[(3-butylimidazol-3-ium-1-yl)methyl]-2,4,6-trimethylphenyl}methyl)-1-butylimidazol-1-ium trifluoride
• 别名: 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; 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

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -3.6707404
• LogD (pH = 7.4): -3.6707404
• Log P: -3.6707404
• 摩尔折射率: 165.0243 cm^3
• 极化性: 62.76747 Å^3
• 极化表面积: 26.43 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 23 °C; 73.4 °F

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 10-23/24/25-39/23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H301-H311-H331-H370
• GHS警示性声明: P260-P280-P301 + P310-P311

产品相关信息

• 纯度: ≥96.0% (HPLC)
• 浓度: 0.0025 M in methanol: water (1:1)
• 适用性: suitable for LC-MS
• Empirical Formula (Hill Notation): C33H51F3N6