dimethyl-[2-(phenylcarbonyl)butyl]azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: dimethyl-[2-(phenylcarbonyl)butyl]azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 2-benzoylbutyl(dimethyl)ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 2-benzoylbutyl(dimethyl)ammonium; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 2-benzoylbutyl(dimethyl)azanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 2-benzoylbutyl(dimethyl)ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C17H23NO5 MolecularWeight: 321.36822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C[NH+](C)C)C(=O)C1=CC=CC=C1.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCC(C[NH+](C)C)C(=O)C1=CC=CC=C1.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C13H19NO.C4H4O4/c1-4-11(10-14(2)3)13(15)12-8-6-5-7-9-12;5-3(6)1-2-4(7)8/h5-9,11H,4,10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+