4,5-二氢-5-氧代 -4-[[4-[[[3-[[2-(磺酸基氧基)乙基] 磺酰基]苯基]氨基]羰基]苯基]偶氮]-1-(4-磺苯基)-1H-吡唑-3-甲酸三钠盐

1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-, sodium salt (1:3) · CAS 72187-36-1

中文名: 4,5-二氢-5-氧代 -4-[[4-[[[3-[[2-(磺酸基氧基)乙基] 磺酰基]苯基]氨基]羰基]苯基]偶氮]-1-(4-磺苯基)-1H-吡唑-3-甲酸三钠盐
中文别名: 暂无
英文名: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-, sodium salt (1:3)
CAS: 72187-36-1
CID: 166250
IUPAC 名称: trisodium;5-oxo-4-[[4-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

名称与编号

中文名: 4,5-二氢-5-氧代 -4-[[4-[[[3-[[2-(磺酸基氧基)乙基] 磺酰基]苯基]氨基]羰基]苯基]偶氮]-1-(4-磺苯基)-1H-吡唑-3-甲酸三钠盐
中文别名: 暂无
英文名: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-, sodium salt (1:3)
CAS: 72187-36-1
CID: 166250
IUPAC 名称: trisodium;5-oxo-4-[[4-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

分子属性

分子式: C25H18N5Na3O13S3
分子量: 761.6 g/mol
精确质量: 760.97563201 Da
单同位素质量: 760.97563201 Da
XLogP: 暂无
极性表面积: 310 Å²
氢键供体: 1
氢键受体: 16
可旋转键: 9
重原子数: 49
净电荷: 0
结构复杂度: 1500

结构标识

InChIKey: IRHIDTCUFKGJPA-UHFFFAOYSA-K
SMILES: C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NC(=O)C2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChI: InChI=1S/C25H21N5O13S3.3Na/c31-23(26-17-2-1-3-20(14-17)44(35,36)13-12-43-46(40,41)42)15-4-6-16(7-5-15)27-28-21-22(25(33)34)29-30(24(21)32)18-8-10-19(11-9-18)45(37,38)39;;;/h1-11,14,21H,12-13H2,(H,26,31)(H,33,34)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3