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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SMILES / InChI / InChIKey
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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
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Wikipedia Evans_blue_dye