N-(3-morpholin-4-ium-4-ylpropyl)-6-oxidanylidene-5-(phenylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

Systemtic Name: N-(3-morpholin-4-ium-4-ylpropyl)-6-oxidanylidene-5-(phenylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: 5-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: N-[3-(4-morpholin-4-iumyl)propyl]-6-oxo-5-(phenylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: 5-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: 5-benzyl-6-keto-N-(3-morpholin-4-ium-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C28H30N3O3S+ MolecularWeight: 488.6211

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

Isomeric SMILES

C1COCC[NH+]1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

InChI

InChI=1S/C28H29N3O3S/c32-27(29-13-6-14-30-15-17-34-18-16-30)22-11-12-26-24(19-22)31(20-21-7-2-1-3-8-21)28(33)23-9-4-5-10-25(23)35-26/h1-5,7-12,19H,6,13-18,20H2,(H,29,32)/p+1