2-[4,5-bis[[bis(carboxymethyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[4,5-bis[[bis(carboxymethyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[4,5-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[4,5-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[4,5-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[4,5-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=CC(=O)C(=C3OC4=C2C=CC(=C4CN(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=CC(=O)C(=C3OC4=C2C=CC(=C4CN(CC(=O)O)CC(=O)O)O)CN(CC(=O)O)CC(=O)O)C(=O)O

InChI

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