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

Systemtic Name: methyl 2-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]-4,5-dimethoxy-benzoate Openeye Name: methyl 2-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]-4,5-dimethoxy-benzoate CAS Name: 2-[[[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidinyl]-sulfanylidenemethyl]amino]-4,5-dimethoxybenzoic acid methyl ester IUPAC Name: methyl 2-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidine-1-carbothioyl)amino]-4,5-dimethoxybenzoate Traditional Name: 2-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]-4,5-dimethoxy-benzoic acid methyl ester Formula: C22H33N4O5S+ MolecularWeight: 465.58622

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3)OC

InChI

InChI=1S/C22H32N4O5S/c1-29-17-13-15(19(27)31-3)16(14-18(17)30-2)24-21(32)25-11-7-22(8-12-25,20(23)28)26-9-5-4-6-10-26/h13-14H,4-12H2,1-3H3,(H2,23,28)(H,24,32)/p+1