4-(2-(4-methoxybuta-1,3-dien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate | 163016-49-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-(2-(4-methoxybuta-1,3-dien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
• CAS: 163016-49-7
• 化学式: C₂₃H₂₇NO₄S
• 分子量: 413.538
• InChiKey: XNMQLVCHMBRYHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.26
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  69.44
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-(2-(4-methoxybuta-1,3-dien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate 在 sodium iodide 作用下， 以 甲醇 为溶剂， 反应 28.0h， 生成
  参考文献：
  名称：

  Visible diode laser induced fluorescence detection in liquid chromatography after precolumn derivatization of thiols

  摘要：

  New cyanine labels containing only a single active group for the chemical derivatization of thiols were synthesized in order to apply visible diode laser induced fluorescence (DIO-LIF) detection in conventional-size liquid chromatography (LC). 2-Mercaptobenzothiazole (MBT) was selected as test compound. The most appropriate label was CY5.4a-IA, a sulfonated dicarbocyanine with a iodoacetamide reactive group. The detection limit of labeled MBT in the LC-DIO-LIF system was 8 X 10(-12) M. The detection limit of MBT was 1 x 10(-9) M; lower concentrations are not labeled quantitatively. The injection repeatability was 1.0% (n = 6), the reaction repeatability was 3.0% (n = 6), and linearity was observed from 2.5 X 10(-9) to 1.0 x 10(-5) M. As an example, MBT-spiked river water and urine samples were derivatized with CY5.4a-IA and analyzed by LC-DIO-LIF. Hardly any interference was found. The method compares very favorably with existing techniques.

  DOI：

  10.1021/ac00065a006
• 作为产物：
  描述：

  1,1,2-三甲基苯-1H-苯并[e]吲哚 在 硫酸 作用下， 反应 0.5h， 生成 4-(2-(4-methoxybuta-1,3-dien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
  参考文献：
  名称：

  Visible diode laser induced fluorescence detection in liquid chromatography after precolumn derivatization of thiols

  摘要：

  New cyanine labels containing only a single active group for the chemical derivatization of thiols were synthesized in order to apply visible diode laser induced fluorescence (DIO-LIF) detection in conventional-size liquid chromatography (LC). 2-Mercaptobenzothiazole (MBT) was selected as test compound. The most appropriate label was CY5.4a-IA, a sulfonated dicarbocyanine with a iodoacetamide reactive group. The detection limit of labeled MBT in the LC-DIO-LIF system was 8 X 10(-12) M. The detection limit of MBT was 1 x 10(-9) M; lower concentrations are not labeled quantitatively. The injection repeatability was 1.0% (n = 6), the reaction repeatability was 3.0% (n = 6), and linearity was observed from 2.5 X 10(-9) to 1.0 x 10(-5) M. As an example, MBT-spiked river water and urine samples were derivatized with CY5.4a-IA and analyzed by LC-DIO-LIF. Hardly any interference was found. The method compares very favorably with existing techniques.

  DOI：

  10.1021/ac00065a006