(2Z)-7-(azepan-1-ium-1-ylmethyl)-3-oxidanylidene-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-oxidanylidene-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-oxo-2-(4-pyridylmethylene)benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-3-oxo-2-(pyridin-4-ylmethylidene)-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-keto-2-(4-pyridylmethylene)coumaran-6-olate Formula: C21H22N2O3 MolecularWeight: 350.41098

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=CC=NC=C4)C3=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC=NC=C4)/C3=O)[O-]

InChI

InChI=1S/C21H22N2O3/c24-18-6-5-16-20(25)19(13-15-7-9-22-10-8-15)26-21(16)17(18)14-23-11-3-1-2-4-12-23/h5-10,13,24H,1-4,11-12,14H2/b19-13-