2-[[1-[4-[2-[4-[[4-[[4-[(3-羰基 -4-羟基苯基)偶氮]苯基]氨基]-1,4- 二氧代-2-丁烯基]氨基]-2-磺苯基]乙烯基]-3-磺苯基]-4,5-二氢-3-甲基 -5-氧代-1H-吡唑-4-基]偶氮]-5-[(甲氨基)磺酰]苯甲酸四钠盐

Benzoic acid, 2-(2-(1-(4-(2-(4-((4-((4-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)phenyl)amino)-1,4-dioxo-2-buten-1-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-((methylamino)sulfonyl)-, sodium salt (1:4) · CAS 72139-20-9

中文名: 2-[[1-[4-[2-[4-[[4-[[4-[(3-羰基 -4-羟基苯基)偶氮]苯基]氨基]-1,4- 二氧代-2-丁烯基]氨基]-2-磺苯基]乙烯基]-3-磺苯基]-4,5-二氢-3-甲基 -5-氧代-1H-吡唑-4-基]偶氮]-5-[(甲氨基)磺酰]苯甲酸四钠盐
中文别名: 暂无
英文名: Benzoic acid, 2-(2-(1-(4-(2-(4-((4-((4-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)phenyl)amino)-1,4-dioxo-2-buten-1-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-((methylamino)sulfonyl)-, sodium salt (1:4)
CAS: 72139-20-9
CID: 135853669
IUPAC 名称: tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-2-hydroxybenzoate

名称与编号

中文名: 2-[[1-[4-[2-[4-[[4-[[4-[(3-羰基 -4-羟基苯基)偶氮]苯基]氨基]-1,4- 二氧代-2-丁烯基]氨基]-2-磺苯基]乙烯基]-3-磺苯基]-4,5-二氢-3-甲基 -5-氧代-1H-吡唑-4-基]偶氮]-5-[(甲氨基)磺酰]苯甲酸四钠盐
中文别名: 暂无
英文名: Benzoic acid, 2-(2-(1-(4-(2-(4-((4-((4-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)phenyl)amino)-1,4-dioxo-2-buten-1-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-((methylamino)sulfonyl)-, sodium salt (1:4)
CAS: 72139-20-9
CID: 135853669
IUPAC 名称: tetrasodium;5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxylato-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-2-hydroxybenzoate

分子属性

分子式: C43H31N9Na4O16S3
分子量: 1117.9 g/mol
精确质量: 1117.0641666 Da
单同位素质量: 1117.0641666 Da
XLogP: 暂无
极性表面积: 427 Å²
氢键供体: 4
氢键受体: 22
可旋转键: 13
重原子数: 75
净电荷: 0
结构复杂度: 2440

结构标识

InChIKey: MOZDUOVISMVRIV-VDRFGPLHSA-J
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)NC(=O)/C=C/C(=O)NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b4-3+,18-17+,48-47?,50-49?;;;;