O3-methyl O1-(phenylmethyl) 2-(ethanoylsulfanylmethyl)-2-(4-oxidanylidene-4-phenylmethoxy-butanoyl)-1,2-diazinan-2-ium-1,3-dicarboxylate

Systemtic Name: O3-methyl O1-(phenylmethyl) 2-(ethanoylsulfanylmethyl)-2-(4-oxidanylidene-4-phenylmethoxy-butanoyl)-1,2-diazinan-2-ium-1,3-dicarboxylate Openeye Name: O1-benzyl O3-methyl 2-(acetylsulfanylmethyl)-2-(4-benzyloxy-4-oxo-butanoyl)hexahydropyridazin-2-ium-1,3-dicarboxylate CAS Name: 2-[(acetylthio)methyl]-2-(1,4-dioxo-4-phenylmethoxybutyl)diazinan-2-ium-1,3-dicarboxylic acid O3-methyl ester O1-(phenylmethyl) ester IUPAC Name: 1-O-benzyl 3-O-methyl 2-(acetylsulfanylmethyl)-2-(4-oxo-4-phenylmethoxybutanoyl)diazinan-2-ium-1,3-dicarboxylate Traditional Name: 2-[(acetylthio)methyl]-2-(4-benzoxy-4-keto-butanoyl)hexahydropyridazin-2-ium-1,3-dicarboxylic acid O1-benzyl ester O3-methyl ester Formula: C28H33N2O8S+ MolecularWeight: 557.63522

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC[N+]1(C(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)OC)C(=O)CCC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(=O)SC[N+]1(C(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)OC)C(=O)CCC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H33N2O8S/c1-21(31)39-20-30(25(32)15-16-26(33)37-18-22-10-5-3-6-11-22)24(27(34)36-2)14-9-17-29(30)28(35)38-19-23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-20H2,1-2H3/q+1