C7/3-phth   Click here for help

GtoPdb Ligand ID: 7634

Synonyms: heptane-1,7-bis(dimethyl-3'-phthalimidopropylammonium)
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 0
Rotatable bonds 16
Topological polar surface area 74.76
Molecular weight 562.35
XLogP 4.1
No. Lipinski's rules broken 1
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Canonical SMILES O=C1N(CCC[N+](CCCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
Isomeric SMILES O=C1N(CCC[N+](CCCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
InChI InChI=1S/C33H46N4O4/c1-36(2,24-14-20-34-30(38)26-16-8-9-17-27(26)31(34)39)22-12-6-5-7-13-23-37(3,4)25-15-21-35-32(40)28-18-10-11-19-29(28)33(35)41/h8-11,16-19H,5-7,12-15,20-25H2,1-4H3/q+2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
GPCRdb Ligand C7/3-phth
Other databases
ChEMBL Ligand CHEMBL28407
GtoPdb PubChem SID 223365969
PubChem CID 168057
Search Google for chemical match using the InChIKey OSALRKZRWVYPFR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OSALRKZRWVYPFR
UniChem Compound Search for chemical match using the InChIKey OSALRKZRWVYPFR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OSALRKZRWVYPFR-UHFFFAOYSA-N