3-({2-carboxy-2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid

• ChemBase编号: 131488
• 分子式: C30H34N4O8S4
• 平均质量: 706.87296
• 单一同位素质量: 706.12594807
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)O
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C30H34N4O8S4/c1-33(2)25-13-5-11-21-19(25)9-7-15-27(21)45(39,40)31-23(29(35)36)17-43-44-18-24(30(37)38)32-46(41,42)28-16-8-10-20-22(28)12-6-14-26(20)34(3)4/h5-16,23-24,31-32H,17-18H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: MGNAZESEUVNMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-carboxy-2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid
• IUPAC传统名: 3-({2-carboxy-2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid
• 别名: N,N′-Didansyl-L-cystine

登记号

• CAS号: 18468-46-7
• MDL号: MFCD00038391
• PubChem SID: 24893245; 162225766
• PubChem CID: 619496

理论计算性质

• Acid pKa: 2.6396852
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.1334609
• LogD (pH = 7.4): -3.2522054
• Log P: 0.40733534
• 摩尔折射率: 183.017 cm^3
• 极化性: 73.39195 Å^3
• 极化表面积: 173.42 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C