2-phenylsulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-phenylsulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-phenylsulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 2-(phenylthio)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-phenylsulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 2-(phenylthio)-1-[4-(2,3,4-trimethoxybenzyl)piperazin-4-ium-1-yl]ethanone 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)CSC3=CC=CC=C3)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)C(=O)CSC3=CC=CC=C3)OC)OC

InChI

InChI=1S/C22H28N2O4S/c1-26-19-10-9-17(21(27-2)22(19)28-3)15-23-11-13-24(14-12-23)20(25)16-29-18-7-5-4-6-8-18/h4-10H,11-16H2,1-3H3/p+1