methyl 4,5-dimethoxy-2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 4,5-dimethoxy-2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzoate Openeye Name: methyl 4,5-dimethoxy-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoate CAS Name: 4,5-dimethoxy-2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4,5-dimethoxy-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoate Traditional Name: 4,5-dimethoxy-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoic acid methyl ester Formula: C20H25N4O4S+ MolecularWeight: 417.5019

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

InChI

InChI=1S/C20H24N4O4S/c1-26-16-12-14(19(25)28-3)15(13-17(16)27-2)22-20(29)24-10-8-23(9-11-24)18-6-4-5-7-21-18/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)/p+1