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Crystal structure and supramolecular assembly of the ionic liquid-like salt tributylmethylammonium acyclovir ([N4,4,4,1][Acy])
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DOI：10.1016/j.jil.2025.100183.png)
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Abstract
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In search of low melting, ionic liquid-like forms of the active pharmaceutical ingredient (API), acyclovir, we isolated tributylmethylammonium acyclovir ([N4,4,4,1][Acy]) and structurally characterized it by single crystal Xray diffraction. The crystal structure reveals discrete tributylmethylammonium cations and acyclovir anions arranged into well-defined polar and nonpolar domains. The acyclovir anions form an extended supramolecular network stabilized by multiple N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds, while the cations engage in weaker C-H center dot center dot center dot O interactions that reinforce lattice cohesion. The longer butyl substituents of the cation segregate into hydrophobic regions, leading to a layered packing arrangement with clear separation between hydrogen-bonded acyclovir frameworks and alkyl-rich domains. This amphiphilic organization highlights the dual role of directional hydrogen bonding and dispersive alkyl interactions in defining the three-dimensional packing of this pharmaceutically relevant ionic liquid-like salt.
Keywords:
Active pharmaceutical ingredient ionic liquid
Acyclovir
Tributylmethylammonium
Crystal structure
Hydrogen bonding
Supramolecular assembly
Ionic liquid-like salt
API-IL
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