3-(6-azanylhexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-(6-azanylhexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-(6-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-(6-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-(6-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-(6-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C25H43N3O5 MolecularWeight: 465.62602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(CCCCC[N+]1=CC(=CNC1=O)C)N.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCCCCCCCCC(CCCCC[N+]1=CC(=CNC1=O)C)N.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H39N3O.C4H4O4/c1-3-4-5-6-7-8-9-11-14-20(22)15-12-10-13-16-24-18-19(2)17-23-21(24)25;5-3(6)1-2-4(7)8/h17-18,20H,3-16,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+