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

Systemtic Name: 2-[1,6-dimethyl-2-oxidanylidene-3-(1-phenylethoxycarbonylamino)-4-phenylsulfanyl-pyridin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1,6-dimethyl-2-oxo-3-(1-phenylethoxycarbonylamino)-4-phenylsulfanyl-pyridin-1-ium-1-yl]acetic acid CAS Name: 2-[1,6-dimethyl-2-oxo-3-[[oxo(1-phenylethoxy)methyl]amino]-4-(phenylthio)-1-pyridin-1-iumyl]acetic acid IUPAC Name: 2-[1,6-dimethyl-2-oxo-3-(1-phenylethoxycarbonylamino)-4-phenylsulfanylpyridin-1-ium-1-yl]acetic acid Traditional Name: 2-[2-keto-1,6-dimethyl-3-(1-phenylethoxycarbonylamino)-4-(phenylthio)pyridin-1-ium-1-yl]acetic acid Formula: C24H25N2O5S+ MolecularWeight: 453.5307

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H24N2O5S/c1-16-14-20(32-19-12-8-5-9-13-19)22(23(29)26(16,3)15-21(27)28)25-24(30)31-17(2)18-10-6-4-7-11-18/h4-14,17H,15H2,1-3H3,(H-,25,27,28,30)/p+1