Multiple linear regression modeling of the critical micelle concentration of alkyltrimethylammonium and alkylpyridinium salts was written by Jalali-Heravi, M.;Konouz, E.. And the article was included in Journal of Surfactants and Detergents in 2003.Formula: C17H30BrN This article mentions the following:
The critical micelle concentration (CMC) of a set of 30 alkyltrimethylammonium [RN+(R’)3X–] and alkylpyridinium salts [RN+ϕX–] was related to topol., electronic, and mol. structure parameters using a stepwise regression method. Among different models obtained, two equations were selected as the best and their specifications are given. The statistics for these models together with the cross-validation results indicate the capability of both models to predict the CMC of cationic surfactants. The results obtained for alkyltrimethylammonium salts indicate that geometric characteristics such as volume of the tail of the mol., maximum distance between the atoms, and surface area play a major role in micelle formation. However, the simultaneous modeling of the CMC of both alkyltrimethylammonium and alkylpyridinium salts indicates that the topol. descriptors of the Balaban and Randic indexes and also the electronic parameter of total energy of the mols. are important. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Formula: C17H30BrN).
1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) belongs to pyridine derivatives. The ring atoms in the pyridine molecule are sp2-hybridized. The nitrogen is involved in the π-bonding aromatic system using its unhybridized p orbital. The lone pair is in an sp2 orbital, projecting outward from the ring in the same plane as the σ bonds. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.Formula: C17H30BrN