100468-78-8 (([(4,6-Dimethyl-m-phenylene)bis(iminocarbonylmethylene)]bis[diethylmethylammoniumiodide] (6CI,7CI))

CAS号:
100468-78-8
英文名称:
[(4,6-Dimethyl-m-phenylene)bis(iminocarbonylmethylene)]bis[diethylmethylammoniumiodide] (6CI,7CI)
分子式:
C22H40I2N4O2
分子量:
646.387550354004

[(4,6-Dimethyl-m-phenylene)bis(iminocarbonylmethylene)]bis[diethylmethylammoniumiodide] (6CI,7CI)(100468-78-8)名称与标识符

名称

英文别名:
[(4,6-Dimethyl-m-phenylene)bis(iminocarbonylmethylene)]bis[diethylmethylammoniumiodide] (6CI,7CI);(4,6-Dimethyl-m-phenylenebis(iminocarbonylmethylene))bis(diethylmethyl ammonium iodide);[2-[5-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2,4-dimethylanilino]-2-oxoethyl]-diethyl-methylazanium,diiodide;2,2'-[(4,6-dimethylbenzene-1,3-diyl)diimino]bis(n,n-diethyl-n-methyl-2-oxoethanaminium) diiodide;AC1L1NVB;AC1Q1T9P;Ammonium, (4,6-dimethyl-m-phenylenebis(iminocarbonylmethylene))bis(diethylmethyl-, diiodide;IEM-296;LS-17839;(4,6-Dimethyl-m-phenylenebis(iminocarbonylmethylene))bis(diethylmethylammonium iodide);100468-78-8;[2-[5-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2,4-dimethylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide;[2-[5-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2,4-dimethylanilino]-2-oxoethyl]-diethyl-methylazanium;diiodide;

标识符

InChIKey:
MDTCYOQMUABIEZ-UHFFFAOYSA-N
Inchi:
1S/C22H38N4O2.2HI/c1-9-25(7,10-2)15-21(27)23-19-14-20(18(6)13-17(19)5)24-22(28)16-26(8,11-3)12-4;;/h13-14H,9-12,15-16H2,1-8H3;2*1H
SMILES:
[I-].[I-].O=C(C[N+](C)(CC)CC)NC1C(C)=CC(C)=C(C=1)NC(C[N+](C)(CC)CC)=O

[(4,6-Dimethyl-m-phenylene)bis(iminocarbonylmethylene)]bis[diethylmethylammoniumiodide] (6CI,7CI)(100468-78-8)物化性质

实验特性

  • LogP : -2.69280
  • PSA : 62.34

计算特性

  • 精确分子量 : 605.8102
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 10
  • 同位素质量 : 646.124063
  • 重原子数量 : 30
  • 复杂度 : 471
  • 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 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 3
  • 拓扑分子极性表面积 : 58.2