3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})azaniumyl]propane-1-sulfonate

• ChemBase编号: 154132
• 分子式: C23H40N2O4S
• 平均质量: 440.6397
• 单一同位素质量: 440.27087877
• SMILES: CCCCCCCCc1ccc(cc1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C23H40N2O4S/c1-4-5-6-7-8-9-12-21-13-15-22(16-14-21)23(26)24-17-10-18-25(2,3)19-11-20-30(27,28)29/h13-16H,4-12,17-20H2,1-3H3,(H-,24,26,27,28,29)
• InChIKey: AQVJFUZGGMXMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})azaniumyl]propane-1-sulfonate
• IUPAC传统名: 3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})ammonio]propane-1-sulfonate
• 别名: 3-{N,N-Dimethyl-N-[3-(4-octylbenzoylamino)propyl]ammonio}propanesulfonate; N,N-Dimethyl-N-[3-[(4-octylbenzoyl)amino]propyl]-3-sulfo-1-propanaminium inner salt; C80 Detergent; ASB-C80; ASB-C80; 4-Octylbenzoylamido-propyl-dimethylammoniosulfobetaine

登记号

• CAS号: 216667-49-1
• MDL号: MFCD04973641
• PubChem SID: 162248271
• PubChem CID: 3281612

理论计算性质

• Acid pKa: -0.973092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6930828
• LogD (pH = 7.4): 1.6930835
• Log P: 1.5036005
• 摩尔折射率: 134.5094 cm^3
• 极化性: 48.516594 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 16
• 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
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95% (TLC)
• 简要说明: zwitterionic
• Empirical Formula (Hill Notation): C23H40N2O4S

详细说明

Toronto Research Chemicals - O273000

A Zwitterionic detergent that stabilizes and solubilizes integral membrane proteins by breaking aggregates. Useful for proteins analysis and characterization by 2D-gel electrophoresis and mass spectrometry. Superior to CHAPS in solubilizing both an anio

参考文献

• Santoni, V., et al.: Electrophoresis, 21, 3329 (2000)
• Henningsen, R., et al.: Proteomics, 2, 1479 (2002,