ethyl 4-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]benzoate

Systemtic Name: ethyl 4-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]benzoate Openeye Name: ethyl 4-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidine-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N4O3S/c1-2-28-18(26)16-6-8-17(9-7-16)23-20(29)24-14-10-21(11-15-24,19(22)27)25-12-4-3-5-13-25/h6-9H,2-5,10-15H2,1H3,(H2,22,27)(H,23,29)/p+1