2-[2,7-bis[bis(carboxymethyl)amino]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[2,7-bis[bis(carboxymethyl)amino]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[2,7-bis[bis(carboxymethyl)amino]-3-hydroxy-6-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[2,7-bis[bis(carboxymethyl)amino]-3-hydroxy-6-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[2,7-bis[bis(carboxymethyl)amino]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[2,7-bis[bis(carboxymethyl)amino]-3-hydroxy-6-keto-xanthen-9-yl]benzoic acid Formula: C28H22N2O13 MolecularWeight: 594.47988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)N(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)N(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O)C(=O)O

InChI

InChI=1S/C28H22N2O13/c31-19-7-21-15(5-17(19)29(9-23(33)34)10-24(35)36)27(13-3-1-2-4-14(13)28(41)42)16-6-18(20(32)8-22(16)43-21)30(11-25(37)38)12-26(39)40/h1-8,31H,9-12H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)