2-[(5-ethanoyl-2-methoxy-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(5-ethanoyl-2-methoxy-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[(5-acetyl-2-methoxy-phenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[(5-acetyl-2-methoxyphenyl)methylthio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[(5-acetyl-2-methoxy-benzyl)thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)OC)CSCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)OC)CSCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C21H25N3O3S/c1-16(25)17-6-7-19(27-2)18(13-17)14-28-15-21(26)24-11-9-23(10-12-24)20-5-3-4-8-22-20/h3-8,13H,9-12,14-15H2,1-2H3/p+1