dimethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate CAS Name: 2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate Traditional Name: 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C20H23N4O4S+ MolecularWeight: 415.48602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O4S/c1-27-18(25)14-6-7-15(19(26)28-2)16(13-14)22-20(29)24-11-9-23(10-12-24)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H,22,29)/p+1