3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxidanylidene-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid

Systemtic Name: 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxidanylidene-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid Openeye Name: 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxo-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid CAS Name: 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxo-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid IUPAC Name: 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxo-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid Traditional Name: 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-keto-4,5-dihydro-1H-pyridazin-2-ium-2-yl]benzoic acid Formula: C20H19N2O5+ MolecularWeight: 367.37526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C3=[N+](NC(=O)CC3)C4=CC=CC(=C4)C(=O)O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C3=[N+](NC(=O)CC3)C4=CC=CC(=C4)C(=O)O)OC1

InChI

InChI=1S/C20H18N2O5/c23-19-8-6-16(13-5-7-17-18(12-13)27-10-2-9-26-17)22(21-19)15-4-1-3-14(11-15)20(24)25/h1,3-5,7,11-12H,2,6,8-10H2,(H-,21,23,24,25)/p+1