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

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-oxidanyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(3-pyridylmethylene)benzofuran-3-one CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-6-hydroxy-2-(3-pyridinylmethylidene)-3-benzofuranone IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(3-pyridylmethylene)coumaran-3-one Formula: C21H23N2O3+ MolecularWeight: 351.41892

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O3/c24-18-8-7-16-20(25)19(12-15-6-5-9-22-13-15)26-21(16)17(18)14-23-10-3-1-2-4-11-23/h5-9,12-13,24H,1-4,10-11,14H2/p+1/b19-12-