trisodium 5-(2,4-disulfobutylamino)-2-(1,3-thiazol-2-yldiazenyl)benzoate

Systemtic Name: trisodium 5-(2,4-disulfobutylamino)-2-(1,3-thiazol-2-yldiazenyl)benzoate Openeye Name: trisodium 5-(2,4-disulfobutylamino)-2-thiazol-2-ylazo-benzoate CAS Name: trisodium 5-(2,4-disulfobutylamino)-2-(2-thiazolylazo)benzoate IUPAC Name: trisodium 5-(2,4-disulfobutylamino)-2-(1,3-thiazol-2-yldiazenyl)benzoate Traditional Name: trisodium 5-(2,4-disulfobutylamino)-2-thiazol-2-ylazo-benzoate Formula: C14H15N4Na3O8S3+2 MolecularWeight: 532.45521

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NCC(CCS(=O)(=O)O)S(=O)(=O)O)C(=O)[O-])N=NC2=NC=CS2.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1NCC(CCS(=O)(=O)O)S(=O)(=O)O)C(=O)[O-])N=NC2=NC=CS2.[Na+].[Na+].[Na+]

InChI

InChI=1S/C14H16N4O8S3.3Na/c19-13(20)11-7-9(1-2-12(11)17-18-14-15-4-5-27-14)16-8-10(29(24,25)26)3-6-28(21,22)23;;;/h1-2,4-5,7,10,16H,3,6,8H2,(H,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-1