trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate

• ChemBase编号: 130860
• 分子式: C34H21N6Na3O11S2
• 平均质量: 822.66345
• 单一同位素质量: 822.04028037
• SMILES: c1ccc(cc1)/N=N/c1c(cc2cc(ccc2c1O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-37+,40-38+
• InChIKey: NEXGZHJENSOMLV-WFQXTUNASA-K

名称和登记号

名称

• IUPAC标准名: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
• IUPAC传统名: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
• 别名: Direct Orange 102; Calcomine Orange 2RS

登记号

• CAS号: 6598-63-6
• EC号: 229-539-1
• MDL号: MFCD00010252
• PubChem SID: 162225138; 24893164
• PubChem CID: 20844315
• Color Index Number: 29156

理论计算性质

• Acid pKa: -2.6228147
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): 1.0142689
• LogD (pH = 7.4): -0.6166514
• Log P: 3.4201605
• 摩尔折射率: 208.6479 cm^3
• 极化性: 74.095024 Å^3
• 极化表面积: 285.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, ~40%