methyl-phenethyl-[1-[4-(propanoylamino)phenyl]carbonylpiperidin-4-yl]azanium; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: methyl-phenethyl-[1-[4-(propanoylamino)phenyl]carbonylpiperidin-4-yl]azanium; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: 4-hydroxy-4-oxo-butanoate; methyl-phenethyl-[1-[4-(propanoylamino)benzoyl]-4-piperidyl]ammonium CAS Name: 4-hydroxy-4-oxobutanoate; methyl-[1-[oxo-[4-(1-oxopropylamino)phenyl]methyl]-4-piperidinyl]-phenethylammonium IUPAC Name: 4-hydroxy-4-oxobutanoate; methyl-phenethyl-[1-[4-(propanoylamino)benzoyl]piperidin-4-yl]azanium Traditional Name: 4-hydroxy-4-keto-butyrate; methyl-phenethyl-[1-(4-propionamidobenzoyl)-4-piperidyl]ammonium Formula: C28H37N3O6 MolecularWeight: 511.60988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=CC=C(C=C1)C(=O)N2CCC(CC2)[NH+](C)CCC3=CC=CC=C3.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

CCC(=O)NC1=CC=C(C=C1)C(=O)N2CCC(CC2)[NH+](C)CCC3=CC=CC=C3.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C24H31N3O2.C4H6O4/c1-3-23(28)25-21-11-9-20(10-12-21)24(29)27-17-14-22(15-18-27)26(2)16-13-19-7-5-4-6-8-19;5-3(6)1-2-4(7)8/h4-12,22H,3,13-18H2,1-2H3,(H,25,28);1-2H2,(H,5,6)(H,7,8)