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

Systemtic Name: 4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-2-one Openeye Name: 4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl]piperazin-4-ium-2-one CAS Name: 4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-2-piperazin-4-iumone IUPAC Name: 4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperazin-4-ium-2-one Traditional Name: 4-[2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl]piperazin-4-ium-2-one Formula: C16H22N3O2S+ MolecularWeight: 320.42978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCNC(=O)C3

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCNC(=O)C3

InChI

InChI=1S/C16H21N3O2S/c1-12-6-8-19(13-4-2-3-5-14(13)22-12)16(21)11-18-9-7-17-15(20)10-18/h2-5,12H,6-11H2,1H3,(H,17,20)/p+1/t12-/m0/s1