disodium {4-[(4-amino-3-methyl-5-sulfonatophenyl)({4-[(4-sulfonatophenyl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}(4-sulfonatophenyl)azaniumyl

• ChemBase编号: 107886
• 分子式: C32H24N3Na2O9S3
• 平均质量: 736.7222
• 单一同位素质量: 736.04700593
• SMILES: [Na+].[Na+].Cc1c(N)c(cc(c1)/C(=C\1/C=C/C(=[N+]/c2ccc(cc2)S(=O)(=O)[O-])/C=C1)/c1ccc(Nc2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C\1/C=C/C(=[N+]/c2ccc(cc2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q3*+1/p-3
• InChIKey: BPGHKPSQRDGOPO-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: disodium {4-[(4-amino-3-methyl-5-sulfonatophenyl)({4-[(4-sulfonatophenyl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}(4-sulfonatophenyl)azaniumyl
• IUPAC传统名: dipotassium {4-[(4-amino-3-methyl-5-sulfonatophenyl)({4-[(4-sulfonatophenyl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}(4-sulfonatophenyl)aminio
• 别名: ANILINE BLUE, ALCOHOL SOLUBLE; BLACKLEY BLUE; OPAL BLUE

登记号

• CAS号: 28631-66-5
• PubChem SID: 162088336
• PubChem CID: 44135381

理论计算性质

• Acid pKa: -3.6819117
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -3.7063658
• LogD (pH = 7.4): -3.7234519
• Log P: -0.5530048
• 摩尔折射率: 189.5571 cm^3
• 极化性: 68.83636 Å^3
• 极化表面积: 222.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 115°C

详细说明

MP Biomedicals - 05218023

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05205328

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210995

MP Biomedicals Rare Chemical collection