3-(11-butoxy-11-oxoundecyl)-2-(2-(3-(2-(3-(11-butoxy-11-oxoundecyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)-2-((2-(3-phenylthioureido)ethyl)amino)cyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide | 1445975-85-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-(11-butoxy-11-oxoundecyl)-2-(2-(3-(2-(3-(11-butoxy-11-oxoundecyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)-2-((2-(3-phenylthioureido)ethyl)amino)cyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
• CAS: 1445975-85-8
• 化学式: Br*C₇₇H₁₀₄N₅O₄S
• 分子量: 1275.67
• InChiKey: FWSRAELGFAVYID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.26
• 重原子数：
  88.0
• 可旋转键数：
  36.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  94.94
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  、 N'-(2-氨基乙基)-N-苯基亚氨基硫代甲酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以40%的产率得到3-(11-butoxy-11-oxoundecyl)-2-(2-(3-(2-(3-(11-butoxy-11-oxoundecyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)-2-((2-(3-phenylthioureido)ethyl)amino)cyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
  参考文献：
  名称：

  A Cyanine-Modified Nanosystem for in Vivo Upconversion Luminescence Bioimaging of Methylmercury

  摘要：

  Methylmercury (MeHg+) is a strong liposoluble ion, which can be accumulated in the organs of animals and can cause prenatal nervous system and visceral damage. Therefore, the efficient and sensitive monitoring of MeHg+ in organisms is of great importance. Upconversion luminescence (UCL) detection based on rare-earth upconversion nanophosphors (UCNPs) as probes has been proved to exhibit a large anti-Stokes shift, no autofluorescence from biological samples, a remarkably deep penetration depth, and no photobleaching. In this study, a hydrophobic heptamethine cyanine dye (hCy7) modified by two long alkyl moieties and amphiphilic polymer (P-PEG)-modified nanophosphors (hCy7-UCNPs) was fabricated as a highly sensitive water-soluble probe for UCL monitoring and bioimaging of MeHg+. Further application of hCy7-UCNPs for sensing MeHg+ was confirmed by an optical titration experiment and upconversion luminescence live cell imaging. Using the ratiometric upconversion luminescence as a detection signal, which provides a built-in correction for environmental effects, the detection limit of MeHg+ for this nanosystem was as low as 0.18 ppb. Importantly, the hCy7-UCNPs nanosystem was shown to be capable of monitoring MeHg+ ex vivo and in vivo by upconversion luminescence bioimaging.

  DOI：

  10.1021/ja403798m