3H-Indolium, 1-(5-carboxypentyl)-2-[2-[3-[2-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-, bromide (1:1)
3H-Indolium, 1-(5-carboxypentyl)-2-[2-[3-[2-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-, bromide (1:1) · CAS 172971-76-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3H-Indolium, 1-(5-carboxypentyl)-2-[2-[3-[2-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-, bromide (1:1)
- CAS
- 172971-76-5
- CID
- 44465300
- IUPAC 名称
- 6-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 3H-Indolium, 1-(5-carboxypentyl)-2-[2-[3-[2-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-, bromide (1:1)
- CAS
- 172971-76-5
- CID
- 44465300
- IUPAC 名称
- 6-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
分子属性
- 分子式
- C42H52BrClN2O4
- 分子量
- 764.2 g/mol
- 精确质量
- 762.2799 Da
- 单同位素质量
- 762.2799 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
- 15
- 重原子数
- 50
- 净电荷
- 0
- 结构复杂度
- 1270
结构标识
- InChIKey
- SBSLCJXMLMGYFH-UHFFFAOYSA-N
- SMILES
- CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC=CC=C5N4CCCCCC(=O)O)(C)C)/CCC3)Cl)CCCCCC(=O)O)C.[Br-]
- InChI
- InChI=1S/C42H51ClN2O4.BrH/c1-41(2)32-18-9-11-20-34(32)44(28-13-5-7-22-38(46)47)36(41)26-24-30-16-15-17-31(40(30)43)25-27-37-42(3,4)33-19-10-12-21-35(33)45(37)29-14-6-8-23-39(48)49;/h9-12,18-21,24-27H,5-8,13-17,22-23,28-29H2,1-4H3,(H-,46,47,48,49);1H