4-[3-[3-羧基-5-羟基-1-(4-磺苯基)-1H-吡唑-4-基]-2-亚丙烯基]-4,5-二氢-5-氧代-1-(4-磺苯基)-1H-吡唑-3-甲酸酯钠盐与N,N-二乙基乙胺的化合物

4-(3-(3-Carboxy-5-hydroxy-1-(4-sulphophenyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt, compound with triethylamine · CAS 90066-12-9

中文名: 4-[3-[3-羧基-5-羟基-1-(4-磺苯基)-1H-吡唑-4-基]-2-亚丙烯基]-4,5-二氢-5-氧代-1-(4-磺苯基)-1H-吡唑-3-甲酸酯钠盐与N,N-二乙基乙胺的化合物
中文别名: 暂无
英文名: 4-(3-(3-Carboxy-5-hydroxy-1-(4-sulphophenyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt, compound with triethylamine
CAS: 90066-12-9
CID: 6442001
IUPAC 名称: tetrasodium;(4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate;N,N-diethylethanamine

名称与编号

中文名: 4-[3-[3-羧基-5-羟基-1-(4-磺苯基)-1H-吡唑-4-基]-2-亚丙烯基]-4,5-二氢-5-氧代-1-(4-磺苯基)-1H-吡唑-3-甲酸酯钠盐与N,N-二乙基乙胺的化合物
中文别名: 暂无
英文名: 4-(3-(3-Carboxy-5-hydroxy-1-(4-sulphophenyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid, sodium salt, compound with triethylamine
CAS: 90066-12-9
CID: 6442001
IUPAC 名称: tetrasodium;(4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate;N,N-diethylethanamine

分子属性

分子式: C29H27N5Na4O12S2
分子量: 793.6 g/mol
精确质量: 793.06884079 Da
单同位素质量: 793.06884079 Da
XLogP: 暂无
极性表面积: 280 Å²
氢键供体: 1
氢键受体: 15
可旋转键: 7
重原子数: 52
净电荷: 0
结构复杂度: 1470

结构标识

InChIKey: WITYRCRVSBWUEK-YZCLWIHFSA-J
SMILES: CCN(CC)CC.C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)[O-])/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C23H16N4O12S2.C6H15N.4Na/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39;1-4-7(5-2)6-3;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);4-6H2,1-3H3;;;;/q;;4*+1/p-4/b2-1+,17-3-;;;;;