title: Synthesis, spectroscopic and theoretical studies of new dimeric quaternary alkylammonium conjugates of sterols.
abstract: New dimeric quaternary alkylammonium conjugates of sterols were obtained by two step reactions of ergosterol, cholesterol and cholestanol with bromoacetic acid bromide, followed by bimolecular nucleophilic substitution with N,N,N',N'-tetramethyl-1,3-propanediamine, N,N,N',N'',N''-pentamethyldiethylenetriamine and 3,3'-iminobis- (N,N-dimethylpropylamine). The product structures were conﬁrmed by spectral (1H-NMR, 13C-NMR, FT-IR) analysis, mass spectrometry (ESI-MS) and PM5 semiempirical methods. Additionally in silico studies have been conducted for the synthesized compounds on the basis of Prediction of Activity Spectra for Substances (PASS).
authors.affiliation: Laboratory of Microbiocide Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, Poznań 60-780, Poland. brycki@amu.edu.pl.
authors.forename: Bogumił
authors.initials: B
authors.lastname: Brycki
authors.affiliation: Laboratory of Microbiocide Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, Poznań 60-780, Poland. koenig@amu.edu.pl.
authors.forename: Hanna
authors.initials: H
authors.lastname: Koenig
authors.affiliation: Laboratory of Microbiocide Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, Poznań 60-780, Poland. iwkow@amu.edu.pl.
authors.forename: Iwona
authors.initials: I
authors.lastname: Kowalczyk
authors.affiliation: Laboratory of Microbiocide Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, Poznań 60-780, Poland. tposp@amu.edu.pl.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Pospieszny
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D000644:Quaternary Ammonium Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000644:Quaternary Ammonium Compounds