W-84   Click here for help

GtoPdb Ligand ID: 362

Synonyms: Hdmppa | W84
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 74.76
Molecular weight 548.34
XLogP 3.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
Isomeric SMILES O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2
InChI InChI=1S/C32H44N4O4/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3/q+2
InChI Key WDAXQFXYXWPELC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
Synonyms Click here for help
Hdmppa | W84
Database Links Click here for help
CAS Registry No. 18905-68-5 (source: Scifinder)
ChEMBL Ligand CHEMBL31599
GtoPdb PubChem SID 135651318
PubChem CID 167962
Search Google for chemical match using the InChIKey WDAXQFXYXWPELC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WDAXQFXYXWPELC
Search UniChem for chemical match using the InChIKey WDAXQFXYXWPELC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WDAXQFXYXWPELC