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
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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.

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SMILES / InChI / InChIKey
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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.

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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
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