3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylazaniumyl}propane-1-sulfonate

• ChemBase编号: 295767
• 分子式: C32H58N2O7S
• 平均质量: 614.87712
• 单一同位素质量: 614.39647321
• SMILES: C[C@H](CCC(=O)ONCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(CCC1C2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)ONCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C)O)C
• InChI: InChI=1S/C32H58N2O7S/c1-22(8-11-29(37)41-33-16-6-17-34(4,5)18-7-19-42(38,39)40)25-9-10-26-30-27(13-15-32(25,26)3)31(2)14-12-24(35)20-23(31)21-28(30)36/h22-28,30,33,35-36H,6-21H2,1-5H3/t22-,23+,24-,25-,26?,27?,28-,30?,31+,32-/m1/s1
• InChIKey: DOUTWCLHVVPGBW-ALQVORRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylazaniumyl}propane-1-sulfonate
• IUPAC传统名: 3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylammonio}propane-1-sulfonate
• 别名: 3-((3-胆汁氨丙基)二甲基胺)-1-丙磺酸; 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate; CHAPS

登记号

• CAS号: 75621-03-3
• MDL号: MFCD00012116
• PubChem SID: 180681298
• PubChem CID: 73995066

理论计算性质

• Acid pKa: -0.946362
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.56624776
• LogD (pH = 7.4): 0.5826303
• Log P: -1.4763975
• 摩尔折射率: 185.1859 cm^3
• 极化性: 66.282104 Å^3
• 极化表面积: 135.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 156-158°C dec.

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98+%