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
SMILES / InChI / InChIKey
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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
InChI Key ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
International Nonproprietary Names Click here for help
INN number INN
672 hexocyclium metilsulfate
Database Links Click here for help
CAS Registry No. 6004-98-4
ChEMBL Ligand CHEMBL1201325
DrugCentral Ligand 1371
GtoPdb PubChem SID 135650349
PubChem CID 24199
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Wikipedia Hexocyclium