2-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone Openeye Name: 2-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone CAS Name: 2-[(4,5-dimethoxy-2-methylphenyl)methylthio]-1-[4-(4-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone Traditional Name: 2-[(4,5-dimethoxy-2-methyl-benzyl)thio]-1-(4-pyridin-1-ium-4-ylpiperazino)ethanone Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1CSCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1CSCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)OC)OC

InChI

InChI=1S/C21H27N3O3S/c1-16-12-19(26-2)20(27-3)13-17(16)14-28-15-21(25)24-10-8-23(9-11-24)18-4-6-22-7-5-18/h4-7,12-13H,8-11,14-15H2,1-3H3/p+1