(11E)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylate

Systemtic Name: (11E)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylate Openeye Name: (11E)-11-[3-(dimethylammonio)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylate CAS Name: (11E)-11-[3-(dimethylammonio)propylidene]-6H-benzo[c][1]benzothiepin-9-carboxylate IUPAC Name: (11E)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylate Traditional Name: (11E)-11-[3-(dimethylammonio)propylidene]-6H-benzo[c][1]benzothiepin-9-carboxylate Formula: C20H21NO2S MolecularWeight: 339.45124

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC=C1C2=CC=CC=C2SCC3=C1C=C(C=C3)C(=O)[O-]

Isomeric SMILES

C[NH+](C)CC/C=C\1/C2=CC=CC=C2SCC3=C1C=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C20H21NO2S/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)24-13-15-10-9-14(20(22)23)12-18(15)16/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b16-7-