6-(1-azanylhexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-but-2-enedioate

Systemtic Name: 6-(1-azanylhexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-but-2-enedioate Openeye Name: 6-(1-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-but-2-enedioate CAS Name: 6-(1-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-2-butenedioate IUPAC Name: 6-(1-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one; (E)-but-2-enedioate Traditional Name: 6-(1-aminohexadecyl)-5-methyl-1H-pyrimidin-3-ium-2-one fumarate Formula: C46H82N6O6 MolecularWeight: 815.17988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(C1=C(C=[NH+]C(=O)N1)C)N.CCCCCCCCCCCCCCCC(C1=C(C=[NH+]C(=O)N1)C)N.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC(C1=C(C=[NH+]C(=O)N1)C)N.CCCCCCCCCCCCCCCC(C1=C(C=[NH+]C(=O)N1)C)N.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C21H39N3O.C4H4O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-18(2)17-23-21(25)24-20;5-3(6)1-2-4(7)8/h2*17,19H,3-16,22H2,1-2H3,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;;2-1+