4-DAMP   Click here for help

GtoPdb Ligand ID: 307

Synonyms: 4-diphenylacetoxy-1,1-dimethylpiperidinium
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 26.3
Molecular weight 324.2
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(c1ccccc1)c1ccccc1)OC1CC[N+](CC1)(C)C
Isomeric SMILES O=C(C(c1ccccc1)c1ccccc1)OC1CC[N+](CC1)(C)C
InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
InChI Key HYJRTXSYDAFGJK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-di(phenyl)acetate
Synonyms Click here for help
4-diphenylacetoxy-1,1-dimethylpiperidinium
Database Links Click here for help
BindingDB Ligand 50223177
CAS Registry No. 81405-11-0 (source: Scifinder)
ChEMBL Ligand CHEMBL168067
GtoPdb PubChem SID 135649797
PubChem CID 1734
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