Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition was written by Di Profio, Pietro;Canale, Valentino;Marvulli, Francesca;Zappacosta, Romina;Fontana, Antonella;Siani, Gabriella;Germani, Raimondo. And the article was included in Journal of Chemometrics in 2018.Safety of 1-Dodecylpyridin-1-ium bromide This article mentions the following:
Cationic surfactants and other low mol. weight compounds are known to inhibit nucleation and agglomeration of methane hydrates. In particular, tetralkylammonium salts are kinetic hydrate inhibitors; ie, they reduce the rate of hydrate formation. This work relates to the in-silico determination of structural features of mols. modulating methane hydrate formation, as found exptl., and the prediction of novel structures to be tested as candidate inhibitors. Exptl. data for each mol. are the amount of absorbed methane. By inserting these numerical values into a chemoinformatic model, it was possible to find a mutual correlation between structural features and inhibition properties. A maximum amount of information is extracted from the structural features and exptl. variables, and a model is generated to explain the relationship therebetween. Chemometric anal. was performed by using the software package Volsurf+ with the aim of finding a primary correlation between surfactant structures and their properties. Exptl. parameters (pressure, temperature, and concentration) were further processed through an optimization procedure. A careful study of the chemometric anal. responses and the numerical descriptors of tested surfactants allowed to define the features of a good inhibitor, as far as the amount of absorbed gas is concerned. An external prediction is finally made to project external compounds, whose structures and critical micellar concentration are known, in a statistical model, to predict the inhibition properties of a particular mol. in advance of synthesis and testing. This method allowed to find novel amphiphilic mols. for testing as candidate inhibitors in flow-assurance. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Safety of 1-Dodecylpyridin-1-ium bromide).
1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C–H in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.Safety of 1-Dodecylpyridin-1-ium bromide