1-butyl-1-[2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-3-oxidanylidene-imidazolidine-1,3-diium-2-carboxylic acid

Systemtic Name: 1-butyl-1-[2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-3-oxidanylidene-imidazolidine-1,3-diium-2-carboxylic acid Openeye Name: 1-(3-benzoylsulfanyl-2-methyl-propanoyl)-1-butyl-3-oxo-imidazolidine-1,3-diium-2-carboxylic acid CAS Name: 1-[3-(benzoylthio)-2-methyl-1-oxopropyl]-1-butyl-3-oxo-2-imidazolidine-1,3-diiumcarboxylic acid IUPAC Name: 1-(3-benzoylsulfanyl-2-methylpropanoyl)-1-butyl-3-oxoimidazolidine-1,3-diium-2-carboxylic acid Traditional Name: 1-[3-(benzoylthio)-2-methyl-propanoyl]-1-butyl-3-keto-imidazolidine-1,3-diium-2-carboxylic acid Formula: C19H26N2O5S+2 MolecularWeight: 394.48514

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CC[N+](=O)C1C(=O)O)C(=O)C(C)CSC(=O)C2=CC=CC=C2

Isomeric SMILES

CCCC[N+]1(CC[N+](=O)C1C(=O)O)C(=O)C(C)CSC(=O)C2=CC=CC=C2

InChI

InChI=1S/C19H25N2O5S/c1-3-4-11-21(12-10-20(26)16(21)18(23)24)17(22)14(2)13-27-19(25)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3/q+1/p+1