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

• ChemBase编号: 108449
• 分子式: C37H34ClN2NaO6S2
• 平均质量: 725.24843
• 单一同位素质量: 724.14445078
• SMILES: [Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1Cl
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(/c2ccccc2Cl)\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H35ClN2O6S2.Na/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46;/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: SHBDDIJUSNNBLQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzene-1-sulfonate
• IUPAC传统名: potassium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonate
• 别名: NEPTUNE GREEN SG

登记号

• CAS号: 4857-81-2
• EC号: 225-458-0
• PubChem SID: 162094309
• PubChem CID: 25021982

理论计算性质

• Acid pKa: -2.2142437
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.142085
• LogD (pH = 7.4): 4.06419
• Log P: 5.382479
• 摩尔折射率: 214.1041 cm^3
• 极化性: 74.63726 Å^3
• 极化表面积: 120.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05207411

MP Biomedicals Rare Chemical collection