[2-oxidanylidene-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 2-azanylpyridin-1-ium-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 2-azanylpyridin-1-ium-3-carboxylate Openeye Name: [2-oxo-2-[phenethyl(2-thienylmethyl)amino]ethyl] 2-aminopyridin-1-ium-3-carboxylate CAS Name: 2-amino-3-pyridin-1-iumcarboxylic acid [2-oxo-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] ester IUPAC Name: [2-oxo-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 2-aminopyridin-1-ium-3-carboxylate Traditional Name: 2-aminopyridin-1-ium-3-carboxylic acid [2-keto-2-[phenethyl(2-thenyl)amino]ethyl] ester Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN(CC2=CC=CS2)C(=O)COC(=O)C3=C([NH+]=CC=C3)N

Isomeric SMILES

C1=CC=C(C=C1)CCN(CC2=CC=CS2)C(=O)COC(=O)C3=C([NH+]=CC=C3)N

InChI

InChI=1S/C21H21N3O3S/c22-20-18(9-4-11-23-20)21(26)27-15-19(25)24(14-17-8-5-13-28-17)12-10-16-6-2-1-3-7-16/h1-9,11,13H,10,12,14-15H2,(H2,22,23)/p+1