disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

• ChemBase编号: 105921
• 分子式: C30H26N4Na2O8S2
• 平均质量: 680.65898
• 单一同位素质量: 680.09874437
• SMILES: CCOc1ccc(cc1)/N=N/c1ccc(/C=C/c2ccc(cc2S(=O)(=O)[O-])/N=N/c2ccc(cc2)OCC)c(c1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCOc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)OCC.[Na+].[Na+]
• InChI: InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b6-5+,33-31?,34-32?
• InChIKey: YQMJDPHTMKUEHG-ZNBXPSQRSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate; disodium 5-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzene-1-sulfonate; disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzene-1-sulfonate
• IUPAC传统名: disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate; disodium 5-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzenesulfonate; disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzenesulfonate
• 别名: Chrysophenine; C.I. 24895; Direct Yellow 12; CHRYSOPHENINE

登记号

• CAS号: 2870-32-8
• EC号: 220-698-2
• MDL号: MFCD00007488
• PubChem SID: 162093121; 24852029
• PubChem CID: 6364585
• Color Index Number: 24895

理论计算性质

• Acid pKa: -4.1889844
• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 3.1321824
• LogD (pH = 7.4): 3.1321638
• Log P: 4.126877
• 摩尔折射率: 171.576 cm^3
• 极化性: 63.731327 Å^3
• 极化表面积: 182.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 389 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3

产品相关信息

• 纯度: Dye Content ~65%
• 主要成分: Dye content, 65%
• Empirical Formula (Hill Notation): C30H26N4Na2O8S2

详细说明

MP Biomedicals - 02195105

Dye Content: ~ 65%

Sigma Aldrich - 201901

包装
50 g in glass bottle