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]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexan-1-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 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]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexan-1-one
• 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]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)hexan-1-one
• 化学式: C46H50N3OS2+
• 分子量: 725.0
• InChiKey: KWZNRQOMLATQGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.3
• 重原子数：
  52
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  84
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• COMPOUND AND PHOTOACOUSTIC IMAGING CONTRAST MEDIUM CONTAINING THE COMPOUND
  申请人：CANON KABUSHIKI KAISHA

  公开号：US20150157741A1

  公开（公告）日：2015-06-11

  The present invention provides a compound which exhibits a high degree of accumulation into a tumor even when some extent of time has passed after performing administration and which facilitates an increase in the intensity of photoacoustic signal produced by the tumor. A compound produced by bonding of a polyethylene glycol and a specific cyanine based compound.
• METHOD FOR PRODUCING OPTICAL IMAGING CONTRAST AGENT AND OPTICAL IMAGING CONTRAST AGENT
  申请人：CANON KABUSHIKI KAISHA

  公开号：US20170202980A1

  公开（公告）日：2017-07-20

  A method for producing an optical imaging contrast agent includes the following process steps: (a) reacting an albumin with a specific organic dye or a salt thereof in an aqueous solution to prepare an aqueous solution containing a combined form of the specific organic dye and the albumin; (b) adjusting the pH of the aqueous solution containing the combined form to 7.2 or less; (c) adding an ester to the aqueous solution having a pH of 7.2 or less and stirring the mixture, thereby preparing a liquid in which an aqueous solution phase and an organic solvent phase containing the ester are separated from each other; and (d) extracting an aqueous solution containing the combined form from the phase-separated liquid.