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

Systemtic Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Openeye Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone CAS Name: [4-[[4-(methylthio)phenyl]methyl]-1-piperazin-4-iumyl]-(3,4,5-trimethoxyphenyl)methanone IUPAC Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Traditional Name: [4-[4-(methylthio)benzyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C22H28N2O4S/c1-26-19-13-17(14-20(27-2)21(19)28-3)22(25)24-11-9-23(10-12-24)15-16-5-7-18(29-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3/p+1