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

• ChemBase编号: 128330
• 分子式: C37H27N3Na2O9S3
• 平均质量: 799.79952
• 单一同位素质量: 799.07048102
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)/C(=C/1\C=C/C(=[NH+]\c2ccc(cc2)S(=O)(=O)[O-])/C=C1)/c1ccc(Nc2ccc(cc2)S(=O)(=O)[O-])cc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)/[NH+]=C/1\C=C/C(=C(\c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)[O-])/c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)[O-])/C=C1.[Na+].[Na+]
• InChI: InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
• InChIKey: MCPLVIGCWWTHFH-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfonatophenyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzene-1-sulfonate
• IUPAC传统名: disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzenesulfonate
• 别名: Cotton blue; Helvetia blue; Acid blue 93, C.I. 42780; Methyl blue

登记号

• CAS号: 28983-56-4
• PubChem SID: 162222638
• PubChem CID: 9875677
• Chemspider ID: 8051359
• 维基百科标题: Methyl_blue

理论计算性质

• Acid pKa: -3.611182
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 2.4303417
• LogD (pH = 7.4): 2.3301487
• Log P: 3.8929586
• 摩尔折射率: 217.5024 cm^3
• 极化性: 76.934814 Å^3
• 极化表面积: 209.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Soluble in water, slightly soluble in ethanol
• 外观: red solid

安全信息

• NFPA704:
  

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