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

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(3-methyl-2-thienyl)methylene]-3-oxo-benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-2-[(3-methyl-2-thiophenyl)methylidene]-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-3-keto-2-[(3-methyl-2-thienyl)methylene]coumaran-6-olate Formula: C21H23NO3S MolecularWeight: 369.47722

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C=C2C(=O)C3=C(O2)C(=C(C=C3)[O-])C[NH+]4CCCCCC4

Isomeric SMILES

CC1=C(SC=C1)/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)[O-])C[NH+]4CCCCCC4

InChI

InChI=1S/C21H23NO3S/c1-14-8-11-26-19(14)12-18-20(24)15-6-7-17(23)16(21(15)25-18)13-22-9-4-2-3-5-10-22/h6-8,11-12,23H,2-5,9-10,13H2,1H3/b18-12-