(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(4-nitrophenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(4-nitrophenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-[(4-nitrophenyl)methylene]benzofuran-3-one CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-3-benzofuranone IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(4-nitrobenzylidene)coumaran-3-one Formula: C22H23N2O5+ MolecularWeight: 395.42842

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O5/c25-19-10-9-17-21(26)20(13-15-5-7-16(8-6-15)24(27)28)29-22(17)18(19)14-23-11-3-1-2-4-12-23/h5-10,13,25H,1-4,11-12,14H2/p+1/b20-13-