Gadolinium sodium 4-(bis(carboxylatomethyl)amino)-6,9-bis(carboxylatomethyl)-1-((4,4-diphenylcyclohexyl)oxy)-1-oxido-2-oxa-6,9-diaza-1-phosphaundecan-11-oate 1-oxide hydrate (1:3:1:1)

Gadolinium sodium 4-(bis(carboxylatomethyl)amino)-6,9-bis(carboxylatomethyl)-1-((4,4-diphenylcyclohexyl)oxy)-1-oxido-2-oxa-6,9-diaza-1-phosphaundecan-11-oate 1-oxide hydrate (1:3:1:1) · CAS 193901-90-5

中文名: 暂无
中文别名: 暂无
英文名: Gadolinium sodium 4-(bis(carboxylatomethyl)amino)-6,9-bis(carboxylatomethyl)-1-((4,4-diphenylcyclohexyl)oxy)-1-oxido-2-oxa-6,9-diaza-1-phosphaundecan-11-oate 1-oxide hydrate (1:3:1:1)
CAS: 193901-90-5
CID: 23724913
IUPAC 名称: trisodium;2-[[2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+);hydrate

名称与编号

中文名: 暂无
中文别名: 暂无
英文名: Gadolinium sodium 4-(bis(carboxylatomethyl)amino)-6,9-bis(carboxylatomethyl)-1-((4,4-diphenylcyclohexyl)oxy)-1-oxido-2-oxa-6,9-diaza-1-phosphaundecan-11-oate 1-oxide hydrate (1:3:1:1)
CAS: 193901-90-5
CID: 23724913
IUPAC 名称: trisodium;2-[[2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+);hydrate

分子属性

分子式: C33H40GdN3Na3O15P
分子量: 975.9 g/mol
精确质量: 976.11312 Da
单同位素质量: 976.11312 Da
XLogP: 暂无
极性表面积: 270 Å²
氢键供体: 1
氢键受体: 18
可旋转键: 18
重原子数: 56
净电荷: 0
结构复杂度: 1130

结构标识

InChIKey: PIZALBORPSCYJU-UHFFFAOYSA-H
SMILES: C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+].[Na+].[Na+].[Gd+3]
InChI: InChI=1S/C33H44N3O14P.Gd.3Na.H2O/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;;1H2/q;+3;3*+1;/p-6