2,2'-[(1,4-二氧代-2-丁烯基-1,4-二基)二[亚氨基(2-磺基-4,1-苯亚基)-2,1-乙烯亚基(3-磺基-4,1-苯亚基)(4,5-二氢-3-甲基-5-氧代-1H-吡唑-1,4-二基)偶氮]]二[5-[(甲氨基) 磺酰]苯甲酸六钠盐

benzoic acid, 2,2'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)(4,5-dihydro-3-methyl-5-oxo-1h-pyrazole-1,4-diyl)azo))bis(5-((methylamino)sulfonyl)-, hexasodium salt · CAS 72152-53-5

中文名: 2,2'-[(1,4-二氧代-2-丁烯基-1,4-二基)二[亚氨基(2-磺基-4,1-苯亚基)-2,1-乙烯亚基(3-磺基-4,1-苯亚基)(4,5-二氢-3-甲基-5-氧代-1H-吡唑-1,4-二基)偶氮]]二[5-[(甲氨基) 磺酰]苯甲酸六钠盐
中文别名: 暂无
英文名: benzoic acid, 2,2'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)(4,5-dihydro-3-methyl-5-oxo-1h-pyrazole-1,4-diyl)azo))bis(5-((methylamino)sulfonyl)-, hexasodium salt
CAS: 72152-53-5
CID: 101533111
IUPAC 名称: hexasodium;2-[[1-[4-[(E)-2-[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]imino-1,4-dioxidobut-2-enylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-(methylsulfamoyl)benzoate

名称与编号

中文名: 2,2'-[(1,4-二氧代-2-丁烯基-1,4-二基)二[亚氨基(2-磺基-4,1-苯亚基)-2,1-乙烯亚基(3-磺基-4,1-苯亚基)(4,5-二氢-3-甲基-5-氧代-1H-吡唑-1,4-二基)偶氮]]二[5-[(甲氨基) 磺酰]苯甲酸六钠盐
中文别名: 暂无
英文名: benzoic acid, 2,2'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)(4,5-dihydro-3-methyl-5-oxo-1h-pyrazole-1,4-diyl)azo))bis(5-((methylamino)sulfonyl)-, hexasodium salt
CAS: 72152-53-5
CID: 101533111
IUPAC 名称: hexasodium;2-[[1-[4-[(E)-2-[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]imino-1,4-dioxidobut-2-enylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-(methylsulfamoyl)benzoate

分子属性

分子式: C56H42N12Na6O24S6
分子量: 1597.3 g/mol
精确质量: 1596.014533 Da
单同位素质量: 1596.014533 Da
XLogP: 暂无
极性表面积: 632 Å²
氢键供体: 4
氢键受体: 34
可旋转键: 20
重原子数: 104
净电荷: 0
结构复杂度: 3730

结构标识

InChIKey: CNSFZEASMVHEAV-SFPNIKSOSA-H
SMILES: CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)NC)C(=O)[O-])C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=C([O-])/C=C/C(=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N7N=C(C(C7=O)N=NC8=C(C=C(C=C8)S(=O)(=O)NC)C(=O)[O-])C)S(=O)(=O)O)S(=O)(=O)[O-])[O-])S(=O)(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C56H48N12O24S6.6Na/c1-29-51(63-61-43-19-17-39(93(77,78)57-3)27-41(43)55(73)74)53(71)67(65-29)37-15-11-33(47(25-37)97(87,88)89)7-5-31-9-13-35(23-45(31)95(81,82)83)59-49(69)21-22-50(70)60-36-14-10-32(46(24-36)96(84,85)86)6-8-34-12-16-38(26-48(34)98(90,91)92)68-54(72)52(30(2)66-68)64-62-44-20-18-40(94(79,80)58-4)28-42(44)56(75)76;;;;;;/h5-28,51-52,57-58H,1-4H3,(H,59,69)(H,60,70)(H,73,74)(H,75,76)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92);;;;;;/q;6*+1/p-6/b7-5+,8-6+,22-21+,63-61?,64-62?;;;;;;