4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate · CAS 1622335-40-3
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
- CAS
- 1622335-40-3
- CID
- 134471064
- IUPAC 名称
- 4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
- CAS
- 1622335-40-3
- CID
- 134471064
- IUPAC 名称
- 4-[(2E)-2-[(2E,4E,6E)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
分子属性
- 分子式
- C49H53N3O7S
- 分子量
- 828 g/mol
- 精确质量
- 827.36042221 Da
- 单同位素质量
- 827.36042221 Da
- XLogP
- 8.9
- 极性表面积
- 136 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 16
- 重原子数
- 60
- 净电荷
- 0
- 结构复杂度
- 1820
结构标识
- InChIKey
- KDJUNNVUQBKNAY-UHFFFAOYSA-N
- SMILES
- CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)ON4C(=O)CCC4=O)/C=C/C=C/C=C/C=C/5\C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)C
- InChI
- InChI=1S/C49H53N3O7S/c1-48(2)41(50(39-28-26-35-19-12-14-21-37(35)46(39)48)32-16-8-11-25-45(55)59-52-43(53)30-31-44(52)54)23-9-6-5-7-10-24-42-49(3,4)47-38-22-15-13-20-36(38)27-29-40(47)51(42)33-17-18-34-60(56,57)58/h5-7,9-10,12-15,19-24,26-29H,8,11,16-18,25,30-34H2,1-4H3