2-[2-(diethylazaniumyl)ethylsulfanyl]-6-oxidanylidene-5-pentyl-3-(phenylcarbonyl)pyrimidin-4-olate

Systemtic Name: 2-[2-(diethylazaniumyl)ethylsulfanyl]-6-oxidanylidene-5-pentyl-3-(phenylcarbonyl)pyrimidin-4-olate Openeye Name: 3-benzoyl-2-[2-(diethylammonio)ethylsulfanyl]-6-oxo-5-pentyl-pyrimidin-4-olate CAS Name: 3-benzoyl-2-[2-(diethylammonio)ethylthio]-6-oxo-5-pentyl-4-pyrimidinolate IUPAC Name: 3-benzoyl-2-[2-(diethylazaniumyl)ethylsulfanyl]-6-oxo-5-pentylpyrimidin-4-olate Traditional Name: 5-amyl-3-benzoyl-2-[2-(diethylammonio)ethylthio]-6-keto-pyrimidin-4-olate Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(N(C(=NC1=O)SCC[NH+](CC)CC)C(=O)C2=CC=CC=C2)[O-]

Isomeric SMILES

CCCCCC1=C(N(C(=NC1=O)SCC[NH+](CC)CC)C(=O)C2=CC=CC=C2)[O-]

InChI

InChI=1S/C22H31N3O3S/c1-4-7-9-14-18-19(26)23-22(29-16-15-24(5-2)6-3)25(21(18)28)20(27)17-12-10-8-11-13-17/h8,10-13,28H,4-7,9,14-16H2,1-3H3