dequalinium   Click here for help

GtoPdb Ligand ID: 2313

PDB Ligand
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.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key PCSWXVJAIHCTMO-UHFFFAOYSA-P
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
International Nonproprietary Names Click here for help
INN number INN
746 dequalinium chloride
Database Links Click here for help
BindingDB Ligand 50048403
CAS Registry No. 6707-58-0 (source: Scifinder)
ChEBI CHEBI:41872
ChEMBL Ligand CHEMBL333826
DrugBank Ligand DB04209
DrugCentral Ligand 4376
GtoPdb PubChem SID 135650170
PubChem CID 2993
RCSB PDB Ligand DEQ
Search Google for chemical match using the InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P
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Search PubMed clinical trials dequalinium chloride
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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