4,4'-[碳酰双[亚氨(3-磺基-4,1-亚苯 基)亚氨(6-氯-1,3,5-三嗪-4,2-二基) 亚氨(6-磺基-3,1-亚苯基)偶氮]]双 [4,5-二氢-5-氧代-1-(4-磺基苯)-1H- 吡唑-3-羧酸八钠盐
1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(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)-, octasodium salt · CAS 70224-84-9
- 中文名
- 4,4'-[碳酰双[亚氨(3-磺基-4,1-亚苯 基)亚氨(6-氯-1,3,5-三嗪-4,2-二基) 亚氨(6-磺基-3,1-亚苯基)偶氮]]双 [4,5-二氢-5-氧代-1-(4-磺基苯)-1H- 吡唑-3-羧酸八钠盐
- 中文别名
- 暂无
- 英文名
- 1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(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)-, octasodium salt
- CAS
- 70224-84-9
- CID
- 90659632
- IUPAC 名称
- octasodium;4-[[5-[[4-[4-[[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]carbamoylamino]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
名称与编号
- 中文名
- 4,4'-[碳酰双[亚氨(3-磺基-4,1-亚苯 基)亚氨(6-氯-1,3,5-三嗪-4,2-二基) 亚氨(6-磺基-3,1-亚苯基)偶氮]]双 [4,5-二氢-5-氧代-1-(4-磺基苯)-1H- 吡唑-3-羧酸八钠盐
- 中文别名
- 暂无
- 英文名
- 1H-Pyrazole-3-carboxylic acid, 4,4'-(carbonylbis(imino(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)-, octasodium salt
- CAS
- 70224-84-9
- CID
- 90659632
- IUPAC 名称
- octasodium;4-[[5-[[4-[4-[[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]carbamoylamino]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
分子属性
- 分子式
- C51H36Cl2N20Na8O25S6+8
- 分子量
- 1776.2 g/mol
- 精确质量
- 1773.9043334 Da
- 单同位素质量
- 1773.9043334 Da
- XLogP
- 暂无
- 极性表面积
- 732 Ų
- 氢键供体
- 14
- 氢键受体
- 41
- 可旋转键
- 24
- 重原子数
- 112
- 净电荷
- 8
- 结构复杂度
- 3780
结构标识
- InChIKey
- SWAJXMQBYUXCRH-UHFFFAOYSA-N
- 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)NC(=O)NC6=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+].[Na+].[Na+]
- InChI
- InChI=1S/C51H36Cl2N20O25S6.8Na/c52-45-60-47(54-21-3-15-33(101(87,88)89)31(17-21)66-68-37-39(43(76)77)70-72(41(37)74)25-5-9-27(10-6-25)99(81,82)83)64-49(62-45)56-23-1-13-29(35(19-23)103(93,94)95)58-51(80)59-30-14-2-24(20-36(30)104(96,97)98)57-50-63-46(53)61-48(65-50)55-22-4-16-34(102(90,91)92)32(18-22)67-69-38-40(44(78)79)71-73(42(38)75)26-7-11-28(12-8-26)100(84,85)86;;;;;;;;/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65);;;;;;;;/q;8*+1