hexasodium 3-hydroxy-6-[({7-hydroxy-5-sulfonato-6-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-yl}carbamoyl)amino]-2-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonate

• ChemBase编号: 295727
• 分子式: C45H26N10Na6O21S6
• 平均质量: 1373.07096
• 单一同位素质量: 1371.89843959
• SMILES: c1c(ccc(c1)S(=O)(=O)[O-])/N=N/c1cc(c(cc1)/N=N/c1c(c2c(cc1O)cc(cc2)NC(=O)Nc1cc2c(c(c(c(c2)O)/N=N/c2c(cc(cc2)/N=N/c2ccc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2S(=O)(=O)[O-])/N=N/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])O)Nc1ccc2c(c1)cc(c(c2S(=O)(=O)[O-])/N=N/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C45H32N10O21S6.6Na/c56-37-19-23-17-27(5-13-33(23)43(81(71,72)73)41(37)54-52-35-15-7-29(21-39(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-38(57)42(44(34)82(74,75)76)55-53-36-16-8-30(22-40(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-52+,55-53+
• InChIKey: FOJILOIYDPTIGQ-IJPLDVMMSA-H

名称和登记号

名称

• IUPAC标准名: hexasodium 3-hydroxy-6-[({7-hydroxy-5-sulfonato-6-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-yl}carbamoyl)amino]-2-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonate
• IUPAC传统名: hexasodium 3-hydroxy-6-[({7-hydroxy-5-sulfonato-6-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-yl}carbamoyl)amino]-2-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonate
• 别名: 直接红80; C.I. 35780; Sirius Red; Direct Red 80

登记号

• CAS号: 2610-10-8
• EC号: 220-027-3
• MDL号: MFCD00054389
• PubChem SID: 180681258
• PubChem CID: 73995061

理论计算性质

• Acid pKa: -3.5835085
• 质子受体: 29
• 质子供体: 4
• LogD (pH = 5.5): -5.0588984
• LogD (pH = 7.4): -5.0591483
• Log P: 9.199493
• 摩尔折射率: 297.1958 cm^3
• 极化性: 112.76527 Å^3
• 极化表面积: 523.67 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 是