N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[(2R)-2-(4-methoxyphenyl)-2-(1-piperidin-1-iumyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: 4-keto-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C24H30N3O3S+ MolecularWeight: 440.5783

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCCCC4

InChI

InChI=1S/C24H29N3O3S/c1-30-19-8-5-17(6-9-19)21(27-12-3-2-4-13-27)16-25-24(29)18-7-10-22-20(15-18)26-23(28)11-14-31-22/h5-10,15,21H,2-4,11-14,16H2,1H3,(H,25,29)(H,26,28)/p+1/t21-/m0/s1