[3-[4-ethanoyl-2-(propoxymethyl)phenoxy]-2-oxidanyl-propyl]-phenethyl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: [3-[4-ethanoyl-2-(propoxymethyl)phenoxy]-2-oxidanyl-propyl]-phenethyl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: [3-[4-acetyl-2-(propoxymethyl)phenoxy]-2-hydroxy-propyl]-phenethyl-ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: [3-[4-acetyl-2-(propoxymethyl)phenoxy]-2-hydroxypropyl]-phenethylammonium; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: [3-[4-acetyl-2-(propoxymethyl)phenoxy]-2-hydroxypropyl]-phenethylazanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: [3-[4-acetyl-2-(propoxymethyl)phenoxy]-2-hydroxy-propyl]-phenethyl-ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C27H35NO8 MolecularWeight: 501.5687

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Descriptors Computed from Structure

Canonical SMILES:

CCCOCC1=C(C=CC(=C1)C(=O)C)OCC(C[NH2+]CCC2=CC=CC=C2)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCOCC1=C(C=CC(=C1)C(=O)C)OCC(C[NH2+]CCC2=CC=CC=C2)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C23H31NO4.C4H4O4/c1-3-13-27-16-21-14-20(18(2)25)9-10-23(21)28-17-22(26)15-24-12-11-19-7-5-4-6-8-19;5-3(6)1-2-4(7)8/h4-10,14,22,24,26H,3,11-13,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+