2-[2-(4-dimethylamino)phenyl]ethenyl-1-ethylquinolinium chloride | 65201-92-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-[2-(4-dimethylamino)phenyl]ethenyl-1-ethylquinolinium chloride
• 英文别名: QR chloride；quinaldine red chloride；quinaldine red；4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline;chloride
• CAS: 65201-92-5
• 化学式: C₂₁H₂₃N₂*Cl
• 分子量: 338.88
• InChiKey: SQDPIFRZNXQSGX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.39
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  7.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-[2-(4-dimethylamino)phenyl]ethenyl-1-ethylquinolinium chloride 、 溴酚蓝钠盐 以 水 为溶剂， 生成 QR+*BPB-
  参考文献：
  名称：

  Association constants and heats of formation of heteroassociates of anions of sulphophthaleine dyes

  摘要：

  The tendency of anions of sulphophthaleine dyes to heteroassociation was studied in aqueous solutions of phenol red, bromophenol blue, bromocresol green, bromocresol purple, and bromothymol blue. It was spectrophotometrically determined that single-(Han(-)) and double-charged anions (An(2-)) of sul-phophthaleines can form stable heteroassociates of composition Ct(+) center dot HAn(-) and (Ct(+))(2) center dot An(2-) with cations (Ct(+)) of polymethine dyes, pinacyanol, and quinaldine red. The values of enthalpy formation of ions of dyes and heteroassociates were calculated using semi-empirical methods, then correlated with experimentally determined values of equilibrium association constants.

  DOI：

  10.1134/s0036024410110178

文献信息

• Heteroassociation of the bromine-containing anions of sulfophthaleins in aqueous solution
  作者：S. A. Shapovalov、Ya. S. Kiseleva

  DOI：10.1007/s11172-010-0241-x

  日期：2010.7

  The ability of bromine-containing anions of sulfophthalein dyes, such as bromophenol blue (BPB), bromocresol green (BCG), bromocresol purple (BCP), bromothymol blue (BTB), as well as non-substituted phenol red (PhR), to form heteroassociates in aqueous solution was investigated. Singly and doubly charged anions BPB, BCG, BCP, BTB, and PhR (HAn-, An2-) are capable of forming stable heteroassociates of composition Ct+•HAn- and (Ct+)2•An2- with cationic polymethine dyes (Ct+), such as pinacyanol and quinaldine red. The enthalpies of formation of the dye ions and heteroassociates were calculated by semiempirical methods, and the most probable structure of heteroassociates was determined.

  研究了溴酚蓝（BPB）、溴甲酚绿（BCG）、溴甲酚紫（BCP）、溴百里酚蓝（BTB）以及非取代酚红（PhR）等酞磺染料的含溴阴离子在水溶液中形成异构体的能力。单电荷和双电荷阴离子 BPB、BCG、BCP、BTB 和 PhR（HAn-、An2-）能够与阳离子聚甲胺染料（Ct+）（如蒎烷醇和喹啉红）形成成分为 Ct+-HAn- 和 (Ct+)2-An2- 的稳定异构体。通过半经验方法计算了染料离子和杂合体的形成焓，并确定了杂合体的最可能结构。
• US4170640A
  申请人：——

  公开号：US4170640A

  公开（公告）日：1979-10-09
• Association constants and heats of formation of heteroassociates of anions of sulphophthaleine dyes
  作者：S. A. Shapovalov

  DOI：10.1134/s0036024410110178

  日期：2010.1

  The tendency of anions of sulphophthaleine dyes to heteroassociation was studied in aqueous solutions of phenol red, bromophenol blue, bromocresol green, bromocresol purple, and bromothymol blue. It was spectrophotometrically determined that single-(Han(-)) and double-charged anions (An(2-)) of sul-phophthaleines can form stable heteroassociates of composition Ct(+) center dot HAn(-) and (Ct(+))(2) center dot An(2-) with cations (Ct(+)) of polymethine dyes, pinacyanol, and quinaldine red. The values of enthalpy formation of ions of dyes and heteroassociates were calculated using semi-empirical methods, then correlated with experimentally determined values of equilibrium association constants.