methyl 2-[4-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]phenyl]ethanoate

Systemtic Name: methyl 2-[4-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-yl)carbothioylamino]phenyl]ethanoate Openeye Name: methyl 2-[4-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]phenyl]acetate CAS Name: 2-[4-[[[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidinyl]-sulfanylidenemethyl]amino]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidine-1-carbothioyl)amino]phenyl]acetate Traditional Name: 2-[4-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidine-1-carbothioyl)amino]phenyl]acetic acid methyl ester Formula: C21H31N4O3S+ MolecularWeight: 419.56084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCC(CC2)(C(=O)N)[NH+]3CCCCC3

InChI

InChI=1S/C21H30N4O3S/c1-28-18(26)15-16-5-7-17(8-6-16)23-20(29)24-13-9-21(10-14-24,19(22)27)25-11-3-2-4-12-25/h5-8H,2-4,9-15H2,1H3,(H2,22,27)(H,23,29)/p+1