disodium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase编号: 110282
• 分子式: C35H25N5Na2O9S3
• 平均质量: 801.77564
• 单一同位素质量: 801.06097897
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
• InChIKey: NJXPQVNXQNPYRT-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC传统名: dipotassium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• 别名: BENZYL ORANGE

登记号

• CAS号: 2429-80-3
• EC号: 219-389-5
• PubChem SID: 162095768
• PubChem CID: 17063

理论计算性质

• Acid pKa: -4.2407336
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 3.9320848
• LogD (pH = 7.4): 3.9320726
• Log P: 4.9296236
• 摩尔折射率: 199.908 cm^3
• 极化性: 77.53026 Å^3
• 极化表面积: 233.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05214416

MP Biomedicals Rare Chemical collection