5-[(4-butoxyphenyl)methyl]-4-oxidanyl-2-(3-piperidin-1-ium-1-ylpropylamino)-1H-pyrimidin-6-one ethanoate

Systemtic Name: 5-[(4-butoxyphenyl)methyl]-4-oxidanyl-2-(3-piperidin-1-ium-1-ylpropylamino)-1H-pyrimidin-6-one ethanoate Openeye Name: 5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ium-1-ylpropylamino)-1H-pyrimidin-6-one acetate CAS Name: 5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-[3-(1-piperidin-1-iumyl)propylamino]-1H-pyrimidin-6-one acetate IUPAC Name: 5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ium-1-ylpropylamino)-1H-pyrimidin-6-one acetate Traditional Name: 5-(4-butoxybenzyl)-4-hydroxy-2-(3-piperidin-1-ium-1-ylpropylamino)-1H-pyrimidin-6-one acetate Formula: C25H38N4O5 MolecularWeight: 474.59302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)CC2=C(N=C(NC2=O)NCCC[NH+]3CCCCC3)O.CC(=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)CC2=C(N=C(NC2=O)NCCC[NH+]3CCCCC3)O.CC(=O)[O-]

InChI

InChI=1S/C23H34N4O3.C2H4O2/c1-2-3-16-30-19-10-8-18(9-11-19)17-20-21(28)25-23(26-22(20)29)24-12-7-15-27-13-5-4-6-14-27;1-2(3)4/h8-11H,2-7,12-17H2,1H3,(H3,24,25,26,28,29);1H3,(H,3,4)