compound 14 [PMID: 18800762]   Click here for help

GtoPdb Ligand ID: 3194

Synonyms: bisphosphonate, 14
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 150.62
Molecular weight 437.17
XLogP 3.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCOc1cc(c[n+](c1)C)CC(P(=O)(O)O)P(=O)(O)[O-]
Isomeric SMILES CCCCCCCCCCOc1cc(c[n+](c1)C)CC(P(=O)(O)O)P(=O)(O)[O-]
InChI InChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25)
InChI Key PUCSJEGLZHMUSS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(decyloxy)-5-(2-hydrogen phosphonato-2-phosphonoethyl)-1-methylpyridin-1-ium
Synonyms Click here for help
bisphosphonate, 14
Database Links Click here for help
ChEMBL Ligand CHEMBL494694
GtoPdb PubChem SID 135649714
PubChem CID 25023861
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