2-(carboxymethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone

Systemtic Name: 2-(carboxymethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone Openeye Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate; phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone CAS Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate; phenyl-[1-[2-(1-piperidin-1-iumyl)propyl]-2-pyrrolyl]methanone IUPAC Name: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate; phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone Traditional Name: 2-(carboxymethyl)-2,4-dihydroxy-4-keto-butyrate; phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone Formula: C25H32N2O8 MolecularWeight: 488.53018

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+]3CCCCC3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

Isomeric SMILES

CC(CN1C=CC=C1C(=O)C2=CC=CC=C2)[NH+]3CCCCC3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O

InChI

InChI=1S/C19H24N2O.C6H8O7/c1-16(20-12-6-3-7-13-20)15-21-14-8-11-18(21)19(22)17-9-4-2-5-10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)