2-[1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-4-phenylsulfanyl-pyridin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-4-phenylsulfanyl-pyridin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-(benzyloxycarbonylamino)-1,6-dimethyl-2-oxo-4-phenylsulfanyl-pyridin-1-ium-1-yl]acetic acid CAS Name: 2-[1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-4-(phenylthio)-1-pyridin-1-iumyl]acetic acid IUPAC Name: 2-[1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylpyridin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-(benzyloxycarbonylamino)-2-keto-1,6-dimethyl-4-(phenylthio)pyridin-1-ium-1-yl]acetic acid Formula: C23H23N2O5S+ MolecularWeight: 439.50412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)NC(=O)OCC2=CC=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)NC(=O)OCC2=CC=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C23H22N2O5S/c1-16-13-19(31-18-11-7-4-8-12-18)21(22(28)25(16,2)14-20(26)27)24-23(29)30-15-17-9-5-3-6-10-17/h3-13H,14-15H2,1-2H3,(H-,24,26,27,29)/p+1