3-(5-fluoranylhexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-(5-fluoranylhexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-(5-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-(5-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-(5-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-(5-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C24H39FN2O5 MolecularWeight: 454.575263

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CCCC[N+]1=CC=CNC1=O)F.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCCCCCCCCCC(CCCC[N+]1=CC=CNC1=O)F.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C20H35FN2O.C4H4O4/c1-2-3-4-5-6-7-8-9-10-14-19(21)15-11-12-17-23-18-13-16-22-20(23)24;5-3(6)1-2-4(7)8/h13,16,18-19H,2-12,14-15,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+