N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[[1-(4-morpholin-4-iumyl)cyclohexyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: 4-keto-N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C21H30N3O3S+ MolecularWeight: 404.5462

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCOCC4

Isomeric SMILES

C1CCC(CC1)(CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCOCC4

InChI

InChI=1S/C21H29N3O3S/c25-19-6-13-28-18-5-4-16(14-17(18)23-19)20(26)22-15-21(7-2-1-3-8-21)24-9-11-27-12-10-24/h4-5,14H,1-3,6-13,15H2,(H,22,26)(H,23,25)/p+1