1-(4-methylsulfanylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butane-1,4-dione

Systemtic Name: 1-(4-methylsulfanylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butane-1,4-dione Openeye Name: 1-(4-methylsulfanylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butane-1,4-dione CAS Name: 1-[4-(methylthio)phenyl]-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]butane-1,4-dione IUPAC Name: 1-(4-methylsulfanylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butane-1,4-dione Traditional Name: 1-[4-(methylthio)phenyl]-4-(4-pyridin-1-ium-2-ylpiperazino)butane-1,4-dione Formula: C20H24N3O2S+ MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C20H23N3O2S/c1-26-17-7-5-16(6-8-17)18(24)9-10-20(25)23-14-12-22(13-15-23)19-4-2-3-11-21-19/h2-8,11H,9-10,12-15H2,1H3/p+1