(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one

Systemtic Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one Openeye Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one CAS Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-[2-(methylthio)phenyl]-2-piperazin-4-iumone IUPAC Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-4-ium-2-one Traditional Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-1-[2-(methylthio)phenyl]piperazin-4-ium-2-one Formula: C21H25N2O4S+ MolecularWeight: 401.4992

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH+](CC(=O)N1C2=CC=CC=C2SC)CC3=CC4=C(C(=C3)OC)OCO4

Isomeric SMILES

C[C@H]1C[NH+](CC(=O)N1C2=CC=CC=C2SC)CC3=CC4=C(C(=C3)OC)OCO4

InChI

InChI=1S/C21H24N2O4S/c1-14-10-22(11-15-8-17(25-2)21-18(9-15)26-13-27-21)12-20(24)23(14)16-6-4-5-7-19(16)28-3/h4-9,14H,10-13H2,1-3H3/p+1/t14-/m0/s1