evans blue dye   Click here for help

GtoPdb Ligand ID: 4579

Synonyms: T-1824
Compound class: Synthetic organic
Comment: There is some ambiguity as to the exact structure of this ligand. The structure we show here matches that in the PubChem entry linked to above. Other common representations include CID 24832074 and CID 6321418.
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 Cc1cc(ccc1NN=C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)NN=C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric SMILES Cc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-23+,40-24+;;;;
InChI Key KBNIFDASRCWYGC-GXNXWABVSA-J
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tetrasodium (6E)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate
Synonyms Click here for help
T-1824
Database Links Click here for help
CAS Registry No. 314-13-6 (source: Scifinder)
GtoPdb PubChem SID 178101300
PubChem CID 9566057
Search Google for chemical match using the InChIKey KBNIFDASRCWYGC-GXNXWABVSA-J
Search Google for chemicals with the same backbone KBNIFDASRCWYGC
UniChem Compound Search for chemical match using the InChIKey KBNIFDASRCWYGC-GXNXWABVSA-J
UniChem Connectivity Search for chemical match using the InChIKey KBNIFDASRCWYGC-GXNXWABVSA-J
Wikipedia Evans_blue_dye