indocyanine green   Click here for help

GtoPdb Ligand ID: 4844

Synonyms: cardio-green
Compound class: Synthetic organic

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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.

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/)

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Canonical SMILES CC1(C)c2c3ccccc3ccc2[N+](=C1C=CC=CC=CC=C1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)CCCCS(=O)(=O)[O-].[Na+]
Isomeric SMILES CC1(C)c2c3ccccc3ccc2[N+](=C1C=CC=CC=CC=C1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)CCCCS(=O)(=O)[O-].[Na+]
InChI InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
InChI Key MOFVSTNWEDAEEK-UHFFFAOYSA-M

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
sodium 4-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
Synonyms Click here for help
cardio-green
Database Links Click here for help
CAS Registry No. 3599-32-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1646
GtoPdb PubChem SID 178101545
PubChem CID 19190
Search Google for chemical match using the InChIKey MOFVSTNWEDAEEK-UHFFFAOYSA-M
Search Google for chemicals with the same backbone MOFVSTNWEDAEEK
UniChem Compound Search for chemical match using the InChIKey MOFVSTNWEDAEEK-UHFFFAOYSA-M
UniChem Connectivity Search for chemical match using the InChIKey MOFVSTNWEDAEEK-UHFFFAOYSA-M
Wikipedia Indocyanine_Green

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MedChemExpress
Indocyanine green (links to external site)
Cat. No. HY-D0711
(Same InChi Key)