dimethyl 2-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate CAS Name: 2-[[[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidinyl]-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate Traditional Name: 2-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C22H31N4O5S+ MolecularWeight: 463.57034

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

InChI

InChI=1S/C22H30N4O5S/c1-30-18(27)15-6-7-16(19(28)31-2)17(14-15)24-21(32)25-12-8-22(9-13-25,20(23)29)26-10-4-3-5-11-26/h6-7,14H,3-5,8-13H2,1-2H3,(H2,23,29)(H,24,32)/p+1