GtoPdb Ligand ID: 2313

Compound class: Synthetic organic
Comment: While the INN-assigned preparation of dequalinium is in complex with chloride, the compound is also available experimentally as the 'parent' salt form. Two of the references listed here [1,4] refer to the parent compound, while [5] and [6] refer to dequalinium chloride. We show the structure of the parent compound, and our external links are also to this structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 59.8
Molecular weight 456.33
XLogP 9.69
No. Lipinski's rules broken 2
Canonical SMILES Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N
Isomeric SMILES Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N
InChI InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
No information available.
Summary of Clinical Use
Used as a topical antiseptic. For example, in the UK dequalinium chloride is sold as Dequadin® lozenges which are used to alleviate various common mouth infections.
Dequalinium is not approved by the US FDA, but other national approval agencies around the world authorise its use.
External links