528584-83-0 ((2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide)

结构式：

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodideMOL文件

CAS号：

528584-83-0

英文名称：

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide

分子式：

C₃₆H₄₄ClIN₂

分子量：

667.105441093445

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide(528584-83-0)名称与标识符

名称

英文别名：

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide;2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1;1H-BENZ[E]INDOLIUM,2-[2-[2-CHLORO-3-[(1,3-DIHYDRO-1,1-DIMETHYL-3-PROPYL-2H-BENZ[E]INDOL-2-YLIDENE)ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-1,1-DIMETHYL-3-PROPYL-,IODIDE;2-(2-(2-CHLORO-3-[2-(3,3-DIMETHYL-1-PROPYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)ETHYLIDENE]-1-CYCLOHEXEN-1-YL)ET;2-[2-[2-CHLORO-3-[2-(1,3-DIHYDRO-1-(PROP-1-YL)-3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)-ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-1-(PROP-1-YL)-3,3-TRIMETHYL-3H-INDOLIUM IODIDE;HY-D1063;528584-83-0;IR-780;AS-84258;EN300-21680949;IR-780 iodide;207399-07-3;AKOS000813809;IR 780;2-[(1E)-2-[(3E)-2-chloro-3-{2-[(2Z)-3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide;CS-0113259;2-((E)-2-((E)-2-chloro-3-(2-((Z)-3,3-dimethyl-1-propylindolin-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide;3H-Indolium,2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, iodide;

标识符

MDL：

MFCD00191907

InChIKey：

IRPKBYJYVJOQHQ-UHFFFAOYSA-M

Inchi：

1S/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1

SMILES：

[I-].ClC1/C(/CCCC=1C=CC1C(C)(C)C2C=CC=CC=2[N+]=1CCC)=C/C=C1/C(C)(C)C2C=CC=CC=2N/1CCC |t:8|

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide(528584-83-0)物化性质

实验特性

LogP : 6.75170
PSA : 6.25000
熔点 : 232-234 °C(lit.)

计算特性

精确分子量 : 666.22400
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 7
同位素质量 : 666.22377g/mol
重原子数量 : 40
复杂度 : 990
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 3
不确定化学键立构中心数量 : 0
共价键单元数量 : 2
拓扑分子极性表面积 : 6.2Å²

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide(528584-83-0)安全信息

WGK Germany： 3
安全说明： S22; S24/25

2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2h-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide(528584-83-0)相关文献

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