(E)-but-2-enedioate; 5-(1-fluoranylhexadecyl)-1H-pyrimidin-3-ium-2-one

Systemtic Name: (E)-but-2-enedioate; 5-(1-fluoranylhexadecyl)-1H-pyrimidin-3-ium-2-one Openeye Name: (E)-but-2-enedioate; 5-(1-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one CAS Name: (E)-2-butenedioate; 5-(1-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one IUPAC Name: (E)-but-2-enedioate; 5-(1-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one Traditional Name: 5-(1-fluorohexadecyl)-1H-pyrimidin-3-ium-2-one fumarate Formula: C44H74F2N4O6 MolecularWeight: 793.078366

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(C1=CNC(=O)[NH+]=C1)F.CCCCCCCCCCCCCCCC(C1=CNC(=O)[NH+]=C1)F.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC(C1=CNC(=O)[NH+]=C1)F.CCCCCCCCCCCCCCCC(C1=CNC(=O)[NH+]=C1)F.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C20H35FN2O.C4H4O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)18-16-22-20(24)23-17-18;5-3(6)1-2-4(7)8/h2*16-17,19H,2-15H2,1H3,(H,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+