trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase编号: 158605
• 分子式: C20H16N3Na3O15S4
• 平均质量: 735.58145
• 单一同位素质量: 734.91573367
• SMILES: CC(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O15S4.3Na/c1-10(24)21-15-9-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-8-12(2-3-16(14)25)39(27,28)5-4-38-42(35,36)37;;;/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3
• InChIKey: UBTDYBUJBRAYEZ-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC传统名: trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• 别名: Reactive Violet 5; Remazol Brilliant Violet 5R

登记号

• CAS号: 12226-38-9
• EC号: 235-434-1
• MDL号: MFCD00070327
• PubChem SID: 24899384; 162252741
• PubChem CID: 71312662
• Color Index Number: 18097

理论计算性质

• Acid pKa: -3.314999
• 质子受体: 16
• 质子供体: 3
• LogD (pH = 5.5): -6.4403954
• LogD (pH = 7.4): -7.2100787
• Log P: -5.8189626
• 摩尔折射率: 143.323 cm^3
• 极化性: 57.770546 Å^3
• 极化表面积: 309.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter