dimethyl 5-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate Traditional Name: 5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H23N4O4S+ MolecularWeight: 415.48602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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