(6R)-6-methyl-1-(2-methylsulfanylphenyl)-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-4-ium-2-one

Systemtic Name: (6R)-6-methyl-1-(2-methylsulfanylphenyl)-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-4-ium-2-one Openeye Name: (6R)-6-methyl-1-(2-methylsulfanylphenyl)-4-[[1-(3-pyridyl)pyrrol-2-yl]methyl]piperazin-4-ium-2-one CAS Name: (6R)-6-methyl-1-[2-(methylthio)phenyl]-4-[[1-(3-pyridinyl)-2-pyrrolyl]methyl]-2-piperazin-4-iumone IUPAC Name: (6R)-6-methyl-1-(2-methylsulfanylphenyl)-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-4-ium-2-one Traditional Name: (6R)-6-methyl-1-[2-(methylthio)phenyl]-4-[[1-(3-pyridyl)pyrrol-2-yl]methyl]piperazin-4-ium-2-one Formula: C22H25N4OS+ MolecularWeight: 393.5251

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH+](CC(=O)N1C2=CC=CC=C2SC)CC3=CC=CN3C4=CN=CC=C4

Isomeric SMILES

C[C@@H]1C[NH+](CC(=O)N1C2=CC=CC=C2SC)CC3=CC=CN3C4=CN=CC=C4

InChI

InChI=1S/C22H24N4OS/c1-17-14-24(15-19-8-6-12-25(19)18-7-5-11-23-13-18)16-22(27)26(17)20-9-3-4-10-21(20)28-2/h3-13,17H,14-16H2,1-2H3/p+1/t17-/m1/s1