(3,5-dimethoxyphenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (3,5-dimethoxyphenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]methanone Openeye Name: (3,5-dimethoxyphenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]methanone CAS Name: (3,5-dimethoxyphenyl)-[4-[[4-(methylthio)phenyl]methyl]-1-piperazin-4-iumyl]methanone IUPAC Name: (3,5-dimethoxyphenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]methanone Traditional Name: (3,5-dimethoxyphenyl)-[4-[4-(methylthio)benzyl]piperazin-4-ium-1-yl]methanone Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC)OC

InChI

InChI=1S/C21H26N2O3S/c1-25-18-12-17(13-19(14-18)26-2)21(24)23-10-8-22(9-11-23)15-16-4-6-20(27-3)7-5-16/h4-7,12-14H,8-11,15H2,1-3H3/p+1