2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]pyridin-2-yl]-4-(3-isothiocyanato-4-methoxy-phenyl)pyridin-2-yl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]pyridin-2-yl]-4-(3-isothiocyanato-4-methoxy-phenyl)pyridin-2-yl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridyl]-4-(3-isothiocyanato-4-methoxy-phenyl)-2-pyridyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid CAS Name: 2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-4-(3-isothiocyanato-4-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]pyridin-2-yl]-4-(3-isothiocyanato-4-methoxyphenyl)pyridin-2-yl]pyridin-2-yl]methyl-(carboxymethyl)amino]acetic acid Traditional Name: 2-[[6-[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridyl]-4-(3-isothiocyanato-4-methoxy-phenyl)-2-pyridyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid Formula: C33H30N6O9S MolecularWeight: 686.6911

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=NC(=C2)C3=NC(=CC=C3)CN(CC(=O)O)CC(=O)O)C4=NC(=CC=C4)CN(CC(=O)O)CC(=O)O)N=C=S

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=NC(=C2)C3=NC(=CC=C3)CN(CC(=O)O)CC(=O)O)C4=NC(=CC=C4)CN(CC(=O)O)CC(=O)O)N=C=S

InChI

InChI=1S/C33H30N6O9S/c1-48-29-9-8-20(10-28(29)34-19-49)21-11-26(24-6-2-4-22(35-24)13-38(15-30(40)41)16-31(42)43)37-27(12-21)25-7-3-5-23(36-25)14-39(17-32(44)45)18-33(46)47/h2-12H,13-18H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)