disodium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate

• ChemBase编号: 107601
• 分子式: C18H14N4Na2O8S2
• 平均质量: 524.4353
• 单一同位素质量: 524.00484399
• SMILES: [Na+].[Na+].CC(=O)Nc1cc(c(cc1)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
• InChIKey: YAGIKUGDXINHLL-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• IUPAC传统名: dipotassium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• 别名: LISSAMINE FAST RED B

登记号

• PubChem SID: 162106058
• PubChem CID: 5483359

理论计算性质

• Acid pKa: -3.0509834
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -2.9211657
• LogD (pH = 7.4): -3.170649
• Log P: -0.48352146
• 摩尔折射率: 117.3731 cm^3
• 极化性: 44.84438 Å^3
• 极化表面积: 214.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05204301

MP Biomedicals Rare Chemical collection