(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-olate

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylene)-3-oxo-benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-keto-2-piperonylidene-coumaran-6-olate Formula: C23H23NO5 MolecularWeight: 393.43242

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=CC5=C(C=C4)OCO5)C3=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC5=C(C=C4)OCO5)/C3=O)[O-]

InChI

InChI=1S/C23H23NO5/c25-18-7-6-16-22(26)21(12-15-5-8-19-20(11-15)28-14-27-19)29-23(16)17(18)13-24-9-3-1-2-4-10-24/h5-8,11-12,25H,1-4,9-10,13-14H2/b21-12-