N-(4'-pentanonyl)-4-(4''-dimethylamino-styryl)pyridinium   Click here for help

GtoPdb Ligand ID: 4773

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 24.19
Molecular weight 309.2
XLogP 5.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)CCC[n+]1ccc(cc1)C=Cc1ccc(cc1)N(C)C
Isomeric SMILES CC(=O)CCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
InChI InChI=1S/C20H25N2O/c1-17(23)5-4-14-22-15-12-19(13-16-22)7-6-18-8-10-20(11-9-18)21(2)3/h6-13,15-16H,4-5,14H2,1-3H3/q+1
InChI Key FEDCZUMZENXUPU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]pentan-2-one
Database Links Click here for help
GtoPdb PubChem SID 178101479
PubChem CID 73755107
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