2-<7-(1,3-dihydro-1,1-dimethyl-3-ethylbenzindolin-2-ylidene)-1,3,5-heptatrienyl>-1,1-dimethyl-3-(6-carboxylatohexyl)-1H-benzindolium | 181933-99-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-<7-(1,3-dihydro-1,1-dimethyl-3-ethylbenzindolin-2-ylidene)-1,3,5-heptatrienyl>-1,1-dimethyl-3-(6-carboxylatohexyl)-1H-benzindolium
• 英文别名: 6-[2-[7-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate
• CAS: 181933-99-3
• 化学式: C₄₃H₄₆N₂O₂
• 分子量: 622.85
• InChiKey: QNIJMZGWKFFSQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.9
• 重原子数：
  47
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-<7-(1,3-dihydro-1,1-dimethyl-3-ethylbenzindolin-2-ylidene)-1,3,5-heptatrienyl>-1,1-dimethyl-3-(6-carboxylatohexyl)-1H-benzindolium 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 1.5h， 生成 N-<6-<2-<7-(1,3-dihydro-1,1-dimethyl-3-ethylbenzindolin-2-ylidene)-1,3,5-heptatrienyl>-1,1-dimethyl-1H-benzindolium-3-yl>hexanamide>glycin ethyl ester chloride
  参考文献：
  名称：

  Synthesis and reactivities of 3-Indocyanine-green-acyl-1,3-thiazolidine-2-thione (ICG-ATT) as a new near-infrared fluorescent-labeling reagent

  摘要：

  A new near-infrared fluorescent-labeling reagent (ICG-ATT) bearing the 3-acyl-1,3-thiazolidine-2-thione (ATT) moiety with the chemoselective acylation feature and the dye moiety of indocyanine green (ICG) has been developed. Synthesis and reactivities of the ICG-ATT are described. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00156-4
• 作为产物：
  描述：

  6-碘己酸 在 吡啶 作用下， 以 乙腈 为溶剂， 反应 0.57h， 生成 2-<7-(1,3-dihydro-1,1-dimethyl-3-ethylbenzindolin-2-ylidene)-1,3,5-heptatrienyl>-1,1-dimethyl-3-(6-carboxylatohexyl)-1H-benzindolium
  参考文献：
  名称：

  Synthesis and reactivities of 3-Indocyanine-green-acyl-1,3-thiazolidine-2-thione (ICG-ATT) as a new near-infrared fluorescent-labeling reagent

  摘要：

  A new near-infrared fluorescent-labeling reagent (ICG-ATT) bearing the 3-acyl-1,3-thiazolidine-2-thione (ATT) moiety with the chemoselective acylation feature and the dye moiety of indocyanine green (ICG) has been developed. Synthesis and reactivities of the ICG-ATT are described. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00156-4

文献信息

• Synthesis and reactivities of 3-Indocyanine-green-acyl-1,3-thiazolidine-2-thione (ICG-ATT) as a new near-infrared fluorescent-labeling reagent
  作者：Terukage Hirata、Hiromi Kogiso、Kenji Morimoto、Satoshi Miyamoto、Hiromi Taue、Shigeki Sano、Naoki Muguruma、Susumu Ito、Yoshimitsu Nagao

  DOI：10.1016/s0968-0896(98)00156-4

  日期：1998.11

  A new near-infrared fluorescent-labeling reagent (ICG-ATT) bearing the 3-acyl-1,3-thiazolidine-2-thione (ATT) moiety with the chemoselective acylation feature and the dye moiety of indocyanine green (ICG) has been developed. Synthesis and reactivities of the ICG-ATT are described. (C) 1998 Elsevier Science Ltd. All rights reserved.