5',5''-[亚甲基双(4,1-亚苯基偶氮)] 双[1'-(3-二甲基氨基)丙基]-1',2'- 二氢-6-羟基-4'-甲基-2'-氧代-1,3'- 联二吡啶的二氯化物的二氢氯化物
1,3a(2)-Bipyridinium, 5a(2),5a(2)a(2)a(2)-[methylenebis(4,1-phenylene-2,1-diazenediyl)]bis[1a(2)-[3-(dimethylamino)propyl]-1a(2),2a(2)-dihydro-6a(2)-hydroxy-4a(2)-methyl-2a(2)-oxo-, chloride, hydrochloride (1:2:2) · CAS 118658-99-4
- 中文名
- 5',5''-[亚甲基双(4,1-亚苯基偶氮)] 双[1'-(3-二甲基氨基)丙基]-1',2'- 二氢-6-羟基-4'-甲基-2'-氧代-1,3'- 联二吡啶的二氯化物的二氢氯化物
- 中文别名
- 暂无
- 英文名
- 1,3a(2)-Bipyridinium, 5a(2),5a(2)a(2)a(2)-[methylenebis(4,1-phenylene-2,1-diazenediyl)]bis[1a(2)-[3-(dimethylamino)propyl]-1a(2),2a(2)-dihydro-6a(2)-hydroxy-4a(2)-methyl-2a(2)-oxo-, chloride, hydrochloride (1:2:2)
- CAS
- 118658-99-4
- CID
- 165363664
- IUPAC 名称
- 1-[3-(dimethylamino)propyl]-5-[[4-[[4-[[1-[3-(dimethylamino)propyl]-2-hydroxy-4-methyl-6-oxo-5-pyridin-1-ium-1-yl-3-pyridinyl]diazenyl]phenyl]methyl]phenyl]diazenyl]-6-hydroxy-4-methyl-3-pyridin-1-ium-1-ylpyridin-2-one;dichloride;dihydrochloride
名称与编号
- 中文名
- 5',5''-[亚甲基双(4,1-亚苯基偶氮)] 双[1'-(3-二甲基氨基)丙基]-1',2'- 二氢-6-羟基-4'-甲基-2'-氧代-1,3'- 联二吡啶的二氯化物的二氢氯化物
- 中文别名
- 暂无
- 英文名
- 1,3a(2)-Bipyridinium, 5a(2),5a(2)a(2)a(2)-[methylenebis(4,1-phenylene-2,1-diazenediyl)]bis[1a(2)-[3-(dimethylamino)propyl]-1a(2),2a(2)-dihydro-6a(2)-hydroxy-4a(2)-methyl-2a(2)-oxo-, chloride, hydrochloride (1:2:2)
- CAS
- 118658-99-4
- CID
- 165363664
- IUPAC 名称
- 1-[3-(dimethylamino)propyl]-5-[[4-[[4-[[1-[3-(dimethylamino)propyl]-2-hydroxy-4-methyl-6-oxo-5-pyridin-1-ium-1-yl-3-pyridinyl]diazenyl]phenyl]methyl]phenyl]diazenyl]-6-hydroxy-4-methyl-3-pyridin-1-ium-1-ylpyridin-2-one;dichloride;dihydrochloride
分子属性
- 分子式
- C45H54Cl4N10O4
- 分子量
- 940.8 g/mol
- 精确质量
- 940.305411 Da
- 单同位素质量
- 938.308361 Da
- XLogP
- 暂无
- 极性表面积
- 145 Ų
- 氢键供体
- 4
- 氢键受体
- 12
- 可旋转键
- 16
- 重原子数
- 63
- 净电荷
- 0
- 结构复杂度
- 1530
结构标识
- InChIKey
- GWARXKOQOBLBQG-UHFFFAOYSA-N
- SMILES
- CC1=C(C(=O)N(C(=C1N=NC2=CC=C(C=C2)CC3=CC=C(C=C3)N=NC4=C(N(C(=O)C(=C4C)[N+]5=CC=CC=C5)CCCN(C)C)O)O)CCCN(C)C)[N+]6=CC=CC=C6.Cl.Cl.[Cl-].[Cl-]
- InChI
- InChI=1S/C45H50N10O4.4ClH/c1-32-38(42(56)54(29-13-23-50(3)4)44(58)40(32)52-25-9-7-10-26-52)48-46-36-19-15-34(16-20-36)31-35-17-21-37(22-18-35)47-49-39-33(2)41(53-27-11-8-12-28-53)45(59)55(43(39)57)30-14-24-51(5)6;;;;/h7-12,15-22,25-28H,13-14,23-24,29-31H2,1-6H3;4*1H