2-[[4-[(E)-2-[4-[[2-carboxy-3,6-bis(oxidanyl)phenyl]carbonylamino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]carbamoyl]-3,6-bis(oxidanyl)benzoic acid; sodium

Systemtic Name: 2-[[4-[(E)-2-[4-[[2-carboxy-3,6-bis(oxidanyl)phenyl]carbonylamino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]carbamoyl]-3,6-bis(oxidanyl)benzoic acid; sodium Openeye Name: 2-[[4-[(E)-2-[4-[(2-carboxy-3,6-dihydroxy-benzoyl)amino]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]carbamoyl]-3,6-dihydroxy-benzoic acid; sodium CAS Name: 2-[[4-[(E)-2-[4-[[(2-carboxy-3,6-dihydroxyphenyl)-oxomethyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-oxomethyl]-3,6-dihydroxybenzoic acid; sodium IUPAC Name: 2-[[4-[(E)-2-[4-[(2-carboxy-3,6-dihydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-3,6-dihydroxybenzoic acid; sodium Traditional Name: 2-[[4-[(E)-2-[4-[(2-carboxy-3,6-dihydroxy-benzoyl)amino]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]carbamoyl]-3,6-dihydroxy-benzoic acid; sodium Formula: C30H22N2NaO16S2 MolecularWeight: 753.61925

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2C(=O)O)O)O)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4C(=O)O)O)O)S(=O)(=O)O.[Na]

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2C(=O)O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4C(=O)O)O)O)S(=O)(=O)O.[Na]

InChI

InChI=1S/C30H22N2O16S2.Na/c33-17-7-9-19(35)25(29(39)40)23(17)27(37)31-15-5-3-13(21(11-15)49(43,44)45)1-2-14-4-6-16(12-22(14)50(46,47)48)32-28(38)24-18(34)8-10-20(36)26(24)30(41)42;/h1-12,33-36H,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48);/b2-1+;