(2-methoxy-4-methylsulfanyl-phenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (2-methoxy-4-methylsulfanyl-phenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone Openeye Name: (2-methoxy-4-methylsulfanyl-phenyl)-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [2-methoxy-4-(methylthio)phenyl]-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]methanone IUPAC Name: (2-methoxy-4-methylsulfanylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone Traditional Name: [2-methoxy-4-(methylthio)phenyl]-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]methanone Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)C3=C(C=C(C=C3)SC)OC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)C3=C(C=C(C=C3)SC)OC

InChI

InChI=1S/C21H26N2O2S/c1-16-6-4-5-7-17(16)15-22-10-12-23(13-11-22)21(24)19-9-8-18(26-3)14-20(19)25-2/h4-9,14H,10-13,15H2,1-3H3/p+1