(4-methylsulfanylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-methylsulfanylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone Openeye Name: (4-methylsulfanylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone CAS Name: [4-(methylthio)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazin-4-iumyl]methanone IUPAC Name: (4-methylsulfanylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone Traditional Name: [4-(methylthio)phenyl]-[4-(2,3,4-trimethoxybenzyl)piperazin-4-ium-1-yl]methanone Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)SC)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)SC)OC)OC

InChI

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