4,4'-[1,2-亚甲基二[(3-磺基-4,1-亚苯基)亚氨基(6-氯-1,3,5-三嗪-4,2- 二基)亚氨基(6-磺基-3,1-亚苯基)偶氮]]二[4,5-二氢-5-氧代-1-(4-磺基苯基)]-1H-吡唑-3-羧酸钠盐

1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt · CAS 85959-09-7

中文名: 4,4'-[1,2-亚甲基二[(3-磺基-4,1-亚苯基)亚氨基(6-氯-1,3,5-三嗪-4,2- 二基)亚氨基(6-磺基-3,1-亚苯基)偶氮]]二[4,5-二氢-5-氧代-1-(4-磺基苯基)]-1H-吡唑-3-羧酸钠盐
中文别名: 暂无
英文名: 1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt
CAS: 85959-09-7
CID: 56841109
IUPAC 名称: hexasodium;5-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

名称与编号

中文名: 4,4'-[1,2-亚甲基二[(3-磺基-4,1-亚苯基)亚氨基(6-氯-1,3,5-三嗪-4,2- 二基)亚氨基(6-磺基-3,1-亚苯基)偶氮]]二[4,5-二氢-5-氧代-1-(4-磺基苯基)]-1H-吡唑-3-羧酸钠盐
中文别名: 暂无
英文名: 1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt
CAS: 85959-09-7
CID: 56841109
IUPAC 名称: hexasodium;5-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

分子属性

分子式: C52H30Cl2N18Na6O24S6
分子量: 1692.1 g/mol
精确质量: 1689.876782 Da
单同位素质量: 1689.876782 Da
XLogP: 暂无
极性表面积: 708 Å²
氢键供体: 6
氢键受体: 40
可旋转键: 18
重原子数: 108
净电荷: 0
结构复杂度: 3640

结构标识

InChIKey: WPQITRLFJZQCJY-VEQUGJCOSA-H
SMILES: C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=C(C=C8)S(=O)(=O)[O-])N=NC9C(=NN(C9=O)C1=CC=C(C=C1)S(=O)(=O)[O-])C(=O)O)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C52H36Cl2N18O24S6.6Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;;;;;;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;/q;6*+1/p-6/b2-1+,67-65?,68-66?;;;;;;