3-(5-Carboxypentyl)-2-(7-(3-(5-carboxypentyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
3-(5-Carboxypentyl)-2-(7-(3-(5-carboxypentyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide · CAS 432491-45-7
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3-(5-Carboxypentyl)-2-(7-(3-(5-carboxypentyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
- CAS
- 432491-45-7
- CID
- 11735418
- IUPAC 名称
- 6-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid bromide
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3-(5-Carboxypentyl)-2-(7-(3-(5-carboxypentyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
- CAS
- 432491-45-7
- CID
- 11735418
- IUPAC 名称
- 6-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid bromide
分子属性
- 分子式
- C47H53BrN2O4
- 分子量
- 789.8 g/mol
- 精确质量
- 788.31887 Da
- 单同位素质量
- 788.31887 Da
- XLogP
- 暂无
- 极性表面积
- 80.9 Ų
- 氢键供体
- 2
- 氢键受体
- 6
- 可旋转键
- 16
- 重原子数
- 54
- 净电荷
- 0
- 结构复杂度
- 1330
结构标识
- InChIKey
- JFAVCRPDBJHTQM-UHFFFAOYSA-N
- SMILES
- CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)O)/C=C/C=C/C=C/C=C/4\C(C5=C(N4CCCCCC(=O)O)C=CC6=CC=CC=C65)(C)C)C.[Br-]
- InChI
- InChI=1S/C47H52N2O4.BrH/c1-46(2)40(48(32-18-8-12-26-42(50)51)38-30-28-34-20-14-16-22-36(34)44(38)46)24-10-6-5-7-11-25-41-47(3,4)45-37-23-17-15-21-35(37)29-31-39(45)49(41)33-19-9-13-27-43(52)53;/h5-7,10-11,14-17,20-25,28-31H,8-9,12-13,18-19,26-27,32-33H2,1-4H3,(H-,50,51,52,53);1H