3-[[4-[[5-氰基-6-[(2-羟基乙基)氨基]-4-甲基-2-[[2-(4-磺基苯基)乙基]氨基]-3-吡啶基]偶氮]-2,5-二甲基苯基]偶氮]苯磺酸钠盐

3-((4-((5-cyano-6-((2-hydroxyethyl)amino)-4-methyl-2-((2-(4-sulphophenyl)ethyl)amino)-3-pyridyl)azo)-2,5-xylyl)azo)benzenesulphonic acid, sodium salt · CAS 95027-07-9

中文名: 3-[[4-[[5-氰基-6-[(2-羟基乙基)氨基]-4-甲基-2-[[2-(4-磺基苯基)乙基]氨基]-3-吡啶基]偶氮]-2,5-二甲基苯基]偶氮]苯磺酸钠盐
中文别名: 暂无
英文名: 3-((4-((5-cyano-6-((2-hydroxyethyl)amino)-4-methyl-2-((2-(4-sulphophenyl)ethyl)amino)-3-pyridyl)azo)-2,5-xylyl)azo)benzenesulphonic acid, sodium salt
CAS: 95027-07-9
CID: 44147364
IUPAC 名称: sodium 4-[2-[[5-cyano-3-[[2,5-dimethyl-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl]benzenesulfonate

名称与编号

中文名: 3-[[4-[[5-氰基-6-[(2-羟基乙基)氨基]-4-甲基-2-[[2-(4-磺基苯基)乙基]氨基]-3-吡啶基]偶氮]-2,5-二甲基苯基]偶氮]苯磺酸钠盐
中文别名: 暂无
英文名: 3-((4-((5-cyano-6-((2-hydroxyethyl)amino)-4-methyl-2-((2-(4-sulphophenyl)ethyl)amino)-3-pyridyl)azo)-2,5-xylyl)azo)benzenesulphonic acid, sodium salt
CAS: 95027-07-9
CID: 44147364
IUPAC 名称: sodium 4-[2-[[5-cyano-3-[[2,5-dimethyl-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl]benzenesulfonate

分子属性

分子式: C31H31N8NaO7S2
分子量: 714.8 g/mol
精确质量: 714.16548199 Da
单同位素质量: 714.16548199 Da
XLogP: 暂无
极性表面积: 259 Å²
氢键供体: 4
氢键受体: 15
可旋转键: 13
重原子数: 49
净电荷: 0
结构复杂度: 1360

结构标识

InChIKey: DTMXXOKOUZQXSR-UHFFFAOYSA-M
SMILES: CC1=CC(=C(C=C1N=NC2=C(N=C(C(=C2C)C#N)NCCO)NCCC3=CC=C(C=C3)S(=O)(=O)[O-])C)N=NC4=CC(=CC=C4)S(=O)(=O)O.[Na+]
InChI: InChI=1S/C31H32N8O7S2.Na/c1-19-16-28(20(2)15-27(19)37-36-23-5-4-6-25(17-23)48(44,45)46)38-39-29-21(3)26(18-32)30(34-13-14-40)35-31(29)33-12-11-22-7-9-24(10-8-22)47(41,42)43;/h4-10,15-17,40H,11-14H2,1-3H3,(H2,33,34,35)(H,41,42,43)(H,44,45,46);/q;+1/p-1