(2Z)-7-(azepan-1-ium-1-ylmethyl)-6-oxidanyl-2-(phenylmethylidene)-1-benzofuran-3-one

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-oxidanyl-2-(phenylmethylidene)-1-benzofuran-3-one Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-benzylidene-6-hydroxy-benzofuran-3-one CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-6-hydroxy-2-(phenylmethylene)-3-benzofuranone IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-benzylidene-6-hydroxy-1-benzofuran-3-one Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-benzal-6-hydroxy-coumaran-3-one Formula: C22H24NO3+ MolecularWeight: 350.43086

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23NO3/c24-19-11-10-17-21(25)20(14-16-8-4-3-5-9-16)26-22(17)18(19)15-23-12-6-1-2-7-13-23/h3-5,8-11,14,24H,1-2,6-7,12-13,15H2/p+1/b20-14-