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

Systemtic Name: 2-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]piperazin-1-ium-1-yl]-1-pyrrolidin-1-yl-ethanone Openeye Name: 2-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl]piperazin-1-ium-1-yl]-1-pyrrolidin-1-yl-ethanone CAS Name: 2-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1-piperazin-1-iumyl]-1-(1-pyrrolidinyl)ethanone IUPAC Name: 2-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone Traditional Name: 2-[4-[2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl]piperazin-1-ium-1-yl]-1-pyrrolidino-ethanone Formula: C22H33N4O2S+ MolecularWeight: 417.58802

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)CN3CC[NH+](CC3)CC(=O)N4CCCC4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)CN3CC[NH+](CC3)CC(=O)N4CCCC4

InChI

InChI=1S/C22H32N4O2S/c1-18-8-11-26(19-6-2-3-7-20(19)29-18)22(28)17-24-14-12-23(13-15-24)16-21(27)25-9-4-5-10-25/h2-3,6-7,18H,4-5,8-17H2,1H3/p+1/t18-/m0/s1