4-[[4-[[4-氯-6-[[4-[[2-(硫氧)乙 基]磺酰基]苯基]氨基]-1,3,5-三嗪 -2-基]氨基]-2-磺苯基]偶氮]-4,5-二 氢-5-氧-1-(4-磺苯基)-1H-吡唑-3-羧 酸钠
4-((4-((4-Chloro-6-((4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt · CAS 94157-83-2
- 中文名
- 4-[[4-[[4-氯-6-[[4-[[2-(硫氧)乙 基]磺酰基]苯基]氨基]-1,3,5-三嗪 -2-基]氨基]-2-磺苯基]偶氮]-4,5-二 氢-5-氧-1-(4-磺苯基)-1H-吡唑-3-羧 酸钠
- 中文别名
- 暂无
- 英文名
- 4-((4-((4-Chloro-6-((4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt
- CAS
- 94157-83-2
- CID
- 44148894
- IUPAC 名称
- tetrasodium;4-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
名称与编号
- 中文名
- 4-[[4-[[4-氯-6-[[4-[[2-(硫氧)乙 基]磺酰基]苯基]氨基]-1,3,5-三嗪 -2-基]氨基]-2-磺苯基]偶氮]-4,5-二 氢-5-氧-1-(4-磺苯基)-1H-吡唑-3-羧 酸钠
- 中文别名
- 暂无
- 英文名
- 4-((4-((4-Chloro-6-((4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt
- CAS
- 94157-83-2
- CID
- 44148894
- IUPAC 名称
- tetrasodium;4-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
分子属性
- 分子式
- C27H18ClN9Na4O15S4
- 分子量
- 964.2 g/mol
- 精确质量
- 962.9084504 Da
- 单同位素质量
- 962.9084504 Da
- XLogP
- 暂无
- 极性表面积
- 409 Ų
- 氢键供体
- 2
- 氢键受体
- 23
- 可旋转键
- 11
- 重原子数
- 60
- 净电荷
- 0
- 结构复杂度
- 1890
结构标识
- InChIKey
- LYIOJQRNGFEIFO-UHFFFAOYSA-J
- SMILES
- C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
- InChI
- InChI=1S/C27H22ClN9O15S4.4Na/c28-25-31-26(29-14-1-6-17(7-2-14)53(41,42)12-11-52-56(49,50)51)33-27(32-25)30-15-3-10-19(20(13-15)55(46,47)48)34-35-21-22(24(39)40)36-37(23(21)38)16-4-8-18(9-5-16)54(43,44)45;;;;/h1-10,13,21H,11-12H2,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,29,30,31,32,33);;;;/q;4*+1/p-4