(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromanyl-1-benzofuran-2-yl)methylidene]-3-oxidanylidene-1-benzofuran-6-olate

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromanyl-1-benzofuran-2-yl)methylidene]-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromobenzofuran-2-yl)methylene]-3-oxo-benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-2-[(5-bromo-2-benzofuranyl)methylidene]-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromobenzofuran-2-yl)methylene]-3-keto-coumaran-6-olate Formula: C24H22BrNO4 MolecularWeight: 468.33978

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=CC5=C(O4)C=CC(=C5)Br)C3=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC5=C(O4)C=CC(=C5)Br)/C3=O)[O-]

InChI

InChI=1S/C24H22BrNO4/c25-16-5-8-21-15(11-16)12-17(29-21)13-22-23(28)18-6-7-20(27)19(24(18)30-22)14-26-9-3-1-2-4-10-26/h5-8,11-13,27H,1-4,9-10,14H2/b22-13-