(6S)-4-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one

Systemtic Name: (6S)-4-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one Openeye Name: (6S)-4-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one CAS Name: (6S)-4-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-6-methyl-1-[2-(methylthio)phenyl]-2-piperazin-4-iumone IUPAC Name: (6S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one Traditional Name: (6S)-4-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-6-methyl-1-[2-(methylthio)phenyl]piperazin-4-ium-2-one Formula: C20H29N4OS+ MolecularWeight: 373.53546

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=N1)C)C[NH+]2CC(N(C(=O)C2)C3=CC=CC=C3SC)C)C

Isomeric SMILES

CCN1C(=C(C(=N1)C)C[NH+]2C[C@@H](N(C(=O)C2)C3=CC=CC=C3SC)C)C

InChI

InChI=1S/C20H28N4OS/c1-6-23-16(4)17(15(3)21-23)12-22-11-14(2)24(20(25)13-22)18-9-7-8-10-19(18)26-5/h7-10,14H,6,11-13H2,1-5H3/p+1/t14-/m0/s1