GtoPdb is requesting financial support from commercial users. Please see our sustainability page for more information.

paraquat   Click here for help

GtoPdb Ligand ID: 4552

Synonyms: 1,1'-dimethyl-4,4' bipyridinium dichloride
Compound class: Synthetic organic
Comment: The chemical structure shown here, and in the table links above, represent paraquat dichloride. The parent molecule has PubChem CID 15939.
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES C[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
Isomeric SMILES C[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
InChI InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
InChI Key FIKAKWIAUPDISJ-UHFFFAOYSA-L

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
Synonyms Click here for help
1,1'-dimethyl-4,4' bipyridinium dichloride
Database Links Click here for help
CAS Registry No. 1910-42-5 (source: Scifinder)
ChEMBL Ligand CHEMBL458019
GtoPdb PubChem SID 178101273
PubChem CID 15938
Search Google for chemical match using the InChIKey FIKAKWIAUPDISJ-UHFFFAOYSA-L
Search Google for chemicals with the same backbone FIKAKWIAUPDISJ
UniChem Compound Search for chemical match using the InChIKey FIKAKWIAUPDISJ-UHFFFAOYSA-L
UniChem Connectivity Search for chemical match using the InChIKey FIKAKWIAUPDISJ-UHFFFAOYSA-L
Wikipedia Paraquat