[3H]dimethyl-W84   Click here for help

GtoPdb Ligand ID: 364

 Ligand is labelled  Ligand is radioactive
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 576.37
XLogP 4.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1cccc2c1C(=O)N(C2=O)CCC[N+](CCCCCC[N+](CCCN1C(=O)c2c(C1=O)c(C)ccc2)(C)C)(C)C
Isomeric SMILES Cc1cccc2c1C(=O)N(C2=O)CCC[N+](CCCCCC[N+](CCCN1C(=O)c2c(C1=O)c(C)ccc2)(C)C)(C)C
InChI InChI=1S/C34H48N4O4/c1-25-15-11-17-27-29(25)33(41)35(31(27)39)19-13-23-37(3,4)21-9-7-8-10-22-38(5,6)24-14-20-36-32(40)28-18-12-16-26(2)30(28)34(36)42/h11-12,15-18H,7-10,13-14,19-24H2,1-6H3/q+2
InChI Key HMXRJKOINNJHNS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azanium
Database Links Click here for help
GtoPdb PubChem SID 135651147
PubChem CID 10350027
Search Google for chemical match using the InChIKey HMXRJKOINNJHNS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HMXRJKOINNJHNS
Search UniChem for chemical match using the InChIKey HMXRJKOINNJHNS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HMXRJKOINNJHNS