2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloranyl-6-oxidanyl-3-oxidanylidene-xanthen-9-yl]terephthalic acid

Systemtic Name: 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloranyl-6-oxidanyl-3-oxidanylidene-xanthen-9-yl]terephthalic acid Openeye Name: 2-[5-[[(2-carboxy-8-quinolyl)amino]methyl]-2-chloro-6-hydroxy-3-oxo-xanthen-9-yl]terephthalic acid CAS Name: 2-[5-[[(2-carboxy-8-quinolinyl)amino]methyl]-2-chloro-6-hydroxy-3-oxo-9-xanthenyl]terephthalic acid IUPAC Name: 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid Traditional Name: 2-[5-[[(2-carboxy-8-quinolyl)amino]methyl]-2-chloro-6-hydroxy-3-keto-xanthen-9-yl]terephthalic acid Formula: C32H19ClN2O9 MolecularWeight: 610.95426

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=C1)NCC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=C(C=CC(=C6)C(=O)O)C(=O)O)Cl)O)N=C(C=C2)C(=O)O

Isomeric SMILES

C1=CC2=C(C(=C1)NCC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=C(C=CC(=C6)C(=O)O)C(=O)O)Cl)O)N=C(C=C2)C(=O)O

InChI

InChI=1S/C32H19ClN2O9/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-9-24(36)20(29)13-34-22-3-1-2-14-5-8-23(32(42)43)35-28(14)22/h1-12,34,36H,13H2,(H,38,39)(H,40,41)(H,42,43)