1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Formula: C21H28N4OS+2 MolecularWeight: 384.53822

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H26N4OS/c1-17-9-11-25(18-6-2-3-7-19(18)27-17)21(26)16-23-12-14-24(15-13-23)20-8-4-5-10-22-20/h2-8,10,17H,9,11-16H2,1H3/p+2/t17-/m0/s1