N-[2-(azepan-1-ium-1-yl)ethyl]-5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide

Systemtic Name: N-[2-(azepan-1-ium-1-yl)ethyl]-5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: N-[2-(azepan-1-ium-1-yl)ethyl]-5-ethyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: N-[2-(1-azepan-1-iumyl)ethyl]-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: N-[2-(azepan-1-ium-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: N-[2-(azepan-1-ium-1-yl)ethyl]-5-ethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C24H30N3O2S+ MolecularWeight: 424.5789

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3CCCCCC3)SC4=CC=CC=C4C1=O

Isomeric SMILES

CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3CCCCCC3)SC4=CC=CC=C4C1=O

InChI

InChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-16-26-14-7-3-4-8-15-26)11-12-22(20)30-21-10-6-5-9-19(21)24(27)29/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,25,28)/p+1