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

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-phenyl-1-piperazin-1-iumyl)ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Formula: C22H28N3OS+ MolecularWeight: 382.54222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3OS/c1-18-11-12-25(20-9-5-6-10-21(20)27-18)22(26)17-23-13-15-24(16-14-23)19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m0/s1