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

Systemtic Name: 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-keto-xanthen-9-yl]benzoic acid Formula: C30H26N2O13 MolecularWeight: 622.53304

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)29(17-3-1-2-4-18(17)30(43)44)20-6-16(22(34)8-24(20)45-23)10-32(13-27(39)40)14-28(41)42/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)