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

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]ethanone Formula: C22H29N4OS+ MolecularWeight: 397.55686

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CC=CC=N4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CC=CC=N4

InChI

InChI=1S/C22H28N4OS/c1-18-9-11-26(20-7-2-3-8-21(20)28-18)22(27)17-25-14-12-24(13-15-25)16-19-6-4-5-10-23-19/h2-8,10,18H,9,11-17H2,1H3/p+1/t18-/m0/s1