28118-10-7 (5,6-二氯-2-[-(5,6-二氯-1,3-二乙基-1,3-二氢-2H-苯并咪唑-2-亚基)-1-丙烯基]-1-乙基-3-(3-磺酸丁酯)-1H,苯并咪唑内翁盐,1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-,inner salt)

CAS号:
28118-10-7
中文名称:
5,6-二氯-2-[-(5,6-二氯-1,3-二乙基-1,3-二氢-2H-苯并咪唑-2-亚基)-1-丙烯基]-1-乙基-3-(3-磺酸丁酯)-1H,苯并咪唑内翁盐
英文名称:
1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-,inner salt
分子式:
C27H30Cl4N4O3S
分子量:
632.429101467133

5,6-二氯-2-[-(5,6-二氯-1,3-二乙基-1,3-二氢-2H-苯并咪唑-2-亚基)-1-丙烯基]-1-乙基-3-(3-磺酸丁酯)-1H,苯并咪唑内翁盐(28118-10-7)名称与标识符

名称

中文别名:
5,6-二氯-2-[-(5,6-二氯-1,3-二乙基-1,3-二氢-2H-苯并咪唑-2-亚基)-1-丙烯基]-1-乙基-3-(3-磺酸丁酯)-1H,苯并咪唑内翁盐;
英文别名:
1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-,inner salt;1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-;5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-3-(3-sulphonatobutyl)-1H-benzimidazolium;1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene )-1-propenyl]-1-ethyl-3-(3-sulfobutyl)-,hydroxide,inner salt;1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-3-(3-sul;5,6-Dichloro-2-[3-[(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol)-2-ylidene]-1-propenyl]-1-ethyl-3-(3-sulfonatobutyl)-1H-benzimidazol-3-ium;1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-3-(3-sulfobutyl)-,inner salt (9CI);Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl]-1-ethyl-3-(3-sulfobutyl)-,hydroxide, inner salt (8CI);Anhydro-5,5',6,6'-tetrachloro-1,1',3-triethyl-3'-(3-sulfobutyl)benzimidazolocarbocyaninehydroxide;Anhydro-5,5',6,6'-tetrachloro-1,1',3-triethyl-3'-(3-sulfobutyl)benzoimidazolocarbocyaninehydroxide;28118-10-7;1H-Benzimidazolium, 5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-, inner salt;29637-15-8;5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl)-1-ethyl-3-(3-sulphonatobutyl)-1H-benzimidazolium;1H-Benzimidazolium, 5,6-dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl)-1-ethyl-3-(3-sulfobutyl)-, inner salt;DTXSID00924797;1H-Benzimidazolium, 5,6-dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-1-ethyl-3-(3-sulfobutyl)-, inner salt;4-{5,6-Dichloro-2-[(1E)-3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1-ethyl-1H-benzimidazol-3-ium-3-yl}butane-2-sulfonate;EINECS 248-851-9;1H-Benzimidazolium, 5,6-dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl)-1-ethyl-3-(3-sulfobutyl)-, hydroxide, inner salt;DTXSID20424148;1H-Benzimidazolium,5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-3-(3-sulfobutyl)-,hydroxide, inner salt;

标识符

InChIKey:
CBCXVHROZDDZRK-UHFFFAOYSA-N
Inchi:
1S/C27H30Cl4N4O3S/c1-5-32-22-13-18(28)19(29)14-23(22)33(6-2)26(32)9-8-10-27-34(7-3)24-15-20(30)21(31)16-25(24)35(27)12-11-17(4)39(36,37)38/h8-10,13-17H,5-7,11-12H2,1-4H3
SMILES:
ClC1C(=CC2=C(C=1)[N+](=C(/C=C/C=C1/N(CC)C3C=C(C(=CC=3N/1CC)Cl)Cl)N2CC)CCC(C)S(=O)(=O)[O-])Cl

5,6-二氯-2-[-(5,6-二氯-1,3-二乙基-1,3-二氢-2H-苯并咪唑-2-亚基)-1-丙烯基]-1-乙基-3-(3-磺酸丁酯)-1H,苯并咪唑内翁盐(28118-10-7)物化性质

实验特性

  • LogP : 7.53790
  • PSA : 84.25000
  • 沸点 : °Cat760mmHg
  • 闪点 : °C

计算特性

  • 精确分子量 : 630.07900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 8
  • 同位素质量 : 630.079272
  • 重原子数量 : 39
  • 复杂度 : 972
  • 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 : 1
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 7.4
  • 拓扑分子极性表面积 : 80.9