[6-(methanesulfonylsulfanyl)hexyl]tris(2-methylpropyl)azanium bromide

• ChemBase编号: 179153
• 分子式: C19H42BrNO2S2
• 平均质量: 460.57628
• 单一同位素质量: 459.18403359
• SMILES: C(CCCCCSS(=O)(=O)C)[N+](CC(C)C)(CC(C)C)CC(C)C.[Br-]
• Canonical SMILES: CC(C[N+](CC(C)C)(CC(C)C)CCCCCCSS(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C19H42NO2S2.BrH/c1-17(2)14-20(15-18(3)4,16-19(5)6)12-10-8-9-11-13-23-24(7,21)22;/h17-19H,8-16H2,1-7H3;1H/q+1;/p-1
• InChIKey: HIFCNPRBJZTUGO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [6-(methanesulfonylsulfanyl)hexyl]tris(2-methylpropyl)azanium bromide
• IUPAC传统名: [6-(methanesulfonylsulfanyl)hexyl]tris(2-methylpropyl)azanium bromide
• 别名: MTS-TIBAH; 6-(Triisobutylammonium)hexyl Methanethiosulfonate Bromide

登记号

• PubChem SID: 164235063
• PubChem CID: 45040624

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.96820843
• LogD (pH = 7.4): 0.96820843
• Log P: 0.96820843
• 摩尔折射率: 121.39 cm^3
• 极化性: 44.49447 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true