3-({3-[(4-hexylphenyl)formamido]propyl}dimethylazaniumyl)propane-1-sulfonate

• ChemBase编号: 169968
• 分子式: C21H36N2O4S
• 平均质量: 412.58654
• 单一同位素质量: 412.23957864
• SMILES: [N+](CCCS(=O)(=O)[O-])(C)(C)CCCNC(=O)c1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C21H36N2O4S/c1-4-5-6-7-10-19-11-13-20(14-12-19)21(24)22-15-8-16-23(2,3)17-9-18-28(25,26)27/h11-14H,4-10,15-18H2,1-3H3,(H-,22,24,25,26,27)
• InChIKey: VDAAAAIRUVAYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(4-hexylphenyl)formamido]propyl}dimethylazaniumyl)propane-1-sulfonate
• IUPAC传统名: 3-({3-[(4-hexylphenyl)formamido]propyl}dimethylammonio)propane-1-sulfonate
• 别名: ASB-C60; 4-n-Hexylbenzoylamido-propyl-dimethylammoniosulfobetaine

登记号

• PubChem SID: 162264100
• PubChem CID: 4656502

理论计算性质

• Acid pKa: -0.973092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8039455
• LogD (pH = 7.4): 0.8039462
• Log P: 0.6144631
• 摩尔折射率: 125.3074 cm^3
• 极化性: 44.838867 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water

安全信息

• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - H295625

A Zwitterionic detergent containing an aromatic core that is useful for solubilizing and stabilizing integral membrane proteins by breaking aggregates. Shown to be comptaible with urea (approx. 7M).

参考文献

• Tastet, C., et al.: Proteomics, 3, 111 (2003)