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

Systemtic Name: 5-ethyl-N-(2-morpholin-4-ium-4-ylethyl)-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: 5-ethyl-N-(2-morpholin-4-ium-4-ylethyl)-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: 5-ethyl-N-[2-(4-morpholin-4-iumyl)ethyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: 5-ethyl-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: 5-ethyl-6-keto-N-(2-morpholin-4-ium-4-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C22H26N3O3S+ MolecularWeight: 412.52514

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3CCOCC3)SC4=CC=CC=C4C1=O

Isomeric SMILES

CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3CCOCC3)SC4=CC=CC=C4C1=O

InChI

InChI=1S/C22H25N3O3S/c1-2-25-18-15-16(21(26)23-9-10-24-11-13-28-14-12-24)7-8-20(18)29-19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3,(H,23,26)/p+1