dequalinium

Ligand id: 2313

Name: dequalinium

Structure and Physico-chemical Properties

2D Structure
Calculated 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 8.74
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
International Nonproprietary Names
INN number INN
746 dequalinium chloride
Database Links
BindingDB Ligand 50048403
CAS Registry No. 6707-58-0 (source: Scifinder)
ChEBI CHEBI:41872
ChEMBL Ligand CHEMBL333826
DrugBank Ligand DB04209
PubChem CID 2993
RCSB PDB Ligand DEQ
Search Google for chemical match using the InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P
Search Google for chemicals with the same backbone PCSWXVJAIHCTMO
Search PubMed clinical trials dequalinium chloride
Search PubMed titles dequalinium chloride
Search PubMed titles/abstracts dequalinium chloride
Search UniChem for chemical match using the InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P
Search UniChem for chemicals with the same backbone PCSWXVJAIHCTMO
Wikipedia Dequalinium
Comments
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.