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

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 2-(4-benzylpiperazin-1-ium-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 2-(4-benzylpiperazin-1-ium-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone Traditional Name: 2-(4-benzylpiperazin-1-ium-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone Formula: C23H30N3OS+ MolecularWeight: 396.5688

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H29N3OS/c1-19-11-12-26(21-9-5-6-10-22(21)28-19)23(27)18-25-15-13-24(14-16-25)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/p+1/t19-/m0/s1