2-(carboxymethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole

Systemtic Name: 2-(carboxymethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole Openeye Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate; 3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)isoxazole CAS Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate; 3-phenyl-5-[2-(1-piperidin-1-iumyl)ethyl]isoxazole IUPAC Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate; 3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole Traditional Name: 2-(carboxymethyl)-2,4-dihydroxy-4-keto-butyrate; 3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)isoxazole Formula: C22H28N2O8 MolecularWeight: 448.46632

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

Isomeric SMILES

C1CC[NH+](CC1)CCC2=CC(=NO2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

InChI

InChI=1S/C16H20N2O.C6H8O7/c1-3-7-14(8-4-1)16-13-15(19-17-16)9-12-18-10-5-2-6-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-4,7-8,13H,2,5-6,9-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)