5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[2-[bis(2-pyridylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[2-[bis(2-pyridinylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[2-[bis(2-pyridylmethyl)amino]ethylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C34H28N4O5 MolecularWeight: 572.60992

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)CC6=CC=CC=N6

Isomeric SMILES

C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)CC6=CC=CC=N6

InChI

InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)27-10-7-22(17-30(27)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)