hexocyclium   Click here for help

GtoPdb Ligand ID: 323

Compound class: Synthetic organic
Comment: The PubChem record for hexocyclium metilsulfate is CID 101587.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 23.47
Molecular weight 317.26
XLogP 2.75
No. Lipinski's rules broken 0
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Canonical SMILES C[N+]1(C)CCN(CC1)CC(c1ccccc1)(C1CCCCC1)O
Isomeric SMILES C[N+]1(C)CCN(CC1)CC(c1ccccc1)(C1CCCCC1)O
InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
672 hexocyclium metilsulfate
Database Links Click here for help
Specialist databases
GPCRdb Ligand hexocyclium
Other databases
CAS Registry No. 6004-98-4
ChEMBL Ligand CHEMBL1201325
DrugCentral Ligand 1371
GtoPdb PubChem SID 135650349
PubChem CID 24199
Search Google for chemical match using the InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N
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Search PubMed clinical trials hexocyclium metilsulfate
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UniChem Compound Search for chemical match using the InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Wikipedia Hexocyclium