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The present study investigates the physicochemical and biological properties of a novel inorganic-organic hybrid material called (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate (RSDPN). This material was synthesized under mild conditions and crystallized to the monoclinic system with space group  P 2 1 / c . The organic portion of the structure forms bifurcated N–H⋯O and weak C–H⋯O hydrogen bonds with the nitrate anions, resulting in wavy layers parallel to the (100) plane. The integration of organic and inorganic elements in the RSDPN compound is evident through infrared absorption spectroscopy. In order to comprehensively examine the structural, electrical, and biological properties, a DFT approach was employed. Various analysis techniques such as Hirshfeld surfaces analysis (HS), Atoms-In-Molecules (AIM), Reduced Density Gradient (RDG), and Electron Localized Function (ELF) were utilized to visualize and quantify the intermolecular interactions and types of hydrogen bonds that contribute to the stability and cohesion of the structure. The title compound exhibits remarkable stability and strong electrophilic activity, both of which are common characteristics in physiologically active compounds, as indicated by frontier orbital analysis. Thermal examination revealed a two-stage breakdown process where the substance ignites, producing volatile fumes and a dark carbonaceous residue. Molecular docking analysis suggests that RSDPN inhibitors hold potential for the treatment of Parkinson’s, Schizophrenia, and Alzheimer’s disease. Overall, this study provides a detailed experimental and theoretical investigation of the RSDPN compound, shedding light on its physicochemical and biological properties, and highlighting its potential applications in the field of therapeutic intervention for neurodegenerative disorders.

Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation