sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate

• ChemBase编号: 105480
• 分子式: C47H48N3NaO7S2
• 平均质量: 854.01969
• 单一同位素质量: 853.28313717
• SMILES: CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1cc(c(cc1)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1C)/c1ccc(cc1)Nc1ccc(cc1)OCC)C.[Na+]
• Canonical SMILES: CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](/Cc2cccc(c2)S(=O)(=O)[O-])\CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate
• IUPAC传统名: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate
• 别名: Acid Blue 90; Brilliant Blue G; COOMASSIE® BRILLIANT BLUE G-250

登记号

• CAS号: 6104-58-1
• EC号: 228-058-4
• PubChem SID: 162092352
• PubChem CID: 6328534

理论计算性质

• Acid pKa: -2.257481
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 5.9814496
• LogD (pH = 7.4): 5.8567667
• Log P: 5.644339
• 摩尔折射率: 258.3205 cm^3
• 极化性: 91.46038 Å^3
• 极化表面积: 141.91 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02190343

C.I. 42655 (Brilliant Blue G)
Protein stain in electrophoresis.
*Trademark of Imperial Chemical Industries, Ltd.

参考文献

• Anal. Biochem. , 48 : 617 (1972).
• Ann. N.Y. Acad. Sci. , 209 : 127 (1973).