hemicholinium-3   

GtoPdb Ligand ID: 4494

Abbreviated name: HC-3
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 58.92
Molecular weight 414.25
XLogP 0.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C
Isomeric SMILES OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C
InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
InChI Key JIWUESGGKYLPPG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
Database Links
CAS Registry No. 16478-59-4 (source: Scifinder)
ChEMBL Ligand CHEMBL268697
GtoPdb PubChem SID 178101222
PubChem CID 3585
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Wikipedia Hemicholinium-3