hexamethonium   

GtoPdb Ligand ID: 3963

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 0
Molecular weight 202.24
XLogP 0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C[N+](CCCCCC[N+](C)(C)C)(C)C
Isomeric SMILES C[N+](CCCCCC[N+](C)(C)C)(C)C
InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
InChI Key VZJFGSRCJCXDSG-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
trimethyl[6-(trimethylazaniumyl)hexyl]azanium
International Nonproprietary Names
INN number INN
2047 hexamethonium bromide
Database Links
CAS Registry No. 60-26-4 (source: Scifinder)
ChEMBL Ligand CHEMBL100622
DrugCentral Ligand 1366
GtoPdb PubChem SID 178100789
PubChem CID 3604
Search Google for chemical match using the InChIKey VZJFGSRCJCXDSG-UHFFFAOYSA-N
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Search PubMed clinical trials hexamethonium bromide
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Search UniChem for chemical match using the InChIKey VZJFGSRCJCXDSG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VZJFGSRCJCXDSG
Wikipedia Hexamethonium