2,2'-(1,2-联二亚甲基)二[5-[[4-氯 -6-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧-1H-吡唑-4-基]偶氮]-4-磺苯基]氨基]-1,3,5-三嗪-2- 基]氨基]苯磺酸六钠

Hexasodium 4,4'-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate · CAS 85959-11-1

中文名: 2,2'-(1,2-联二亚甲基)二[5-[[4-氯 -6-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧-1H-吡唑-4-基]偶氮]-4-磺苯基]氨基]-1,3,5-三嗪-2- 基]氨基]苯磺酸六钠
中文别名: 暂无
英文名: Hexasodium 4,4'-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate
CAS: 85959-11-1
CID: 44153629
IUPAC 名称: hexasodium;5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

名称与编号

中文名: 2,2'-(1,2-联二亚甲基)二[5-[[4-氯 -6-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧-1H-吡唑-4-基]偶氮]-4-磺苯基]氨基]-1,3,5-三嗪-2- 基]氨基]苯磺酸六钠
中文别名: 暂无
英文名: Hexasodium 4,4'-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate
CAS: 85959-11-1
CID: 44153629
IUPAC 名称: hexasodium;5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

分子属性

分子式: C52H32Cl4N18Na6O20S6
分子量: 1701.1 g/mol
精确质量: 1699.847529 Da
单同位素质量: 1697.850479 Da
XLogP: 暂无
极性表面积: 634 Å²
氢键供体: 4
氢键受体: 36
可旋转键: 16
重原子数: 106
净电荷: 0
结构复杂度: 3530

结构标识

InChIKey: MVDCSFJJBUORPI-IPZNYOEBSA-H
SMILES: CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)S(=O)(=O)[O-])N=NC8C(=NN(C8=O)C9=C(C=CC(=C9)S(=O)(=O)[O-])Cl)C)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C1=C(C=CC(=C1)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C52H38Cl4N18O20S6.6Na/c1-23-43(45(75)73(71-23)37-21-31(95(77,78)79)11-13-33(37)53)69-67-35-17-27(9-15-39(35)97(83,84)85)57-49-61-47(55)63-51(65-49)59-29-7-5-25(41(19-29)99(89,90)91)3-4-26-6-8-30(20-42(26)100(92,93)94)60-52-64-48(56)62-50(66-52)58-28-10-16-40(98(86,87)88)36(18-28)68-70-44-24(2)72-74(46(44)76)38-22-32(96(80,81)82)12-14-34(38)54;;;;;;/h3-22,43-44H,1-2H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,57,59,61,63,65)(H2,58,60,62,64,66);;;;;;/q;6*+1/p-6/b4-3+,69-67?,70-68?;;;;;;