2-[2-(dipropylazaniumyl)ethylsulfanyl]-6-oxidanylidene-3-phenyl-5-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(dipropylazaniumyl)ethylsulfanyl]-6-oxidanylidene-3-phenyl-5-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(dipropylammonio)ethylsulfanyl]-6-oxo-3-phenyl-5-propyl-pyrimidin-4-olate CAS Name: 2-[2-(dipropylammonio)ethylthio]-6-oxo-3-phenyl-5-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(dipropylazaniumyl)ethylsulfanyl]-6-oxo-3-phenyl-5-propylpyrimidin-4-olate Traditional Name: 2-[2-(dipropylammonio)ethylthio]-6-keto-3-phenyl-5-propyl-pyrimidin-4-olate Formula: C21H31N3O2S MolecularWeight: 389.55474

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(N(C(=NC1=O)SCC[NH+](CCC)CCC)C2=CC=CC=C2)[O-]

Isomeric SMILES

CCCC1=C(N(C(=NC1=O)SCC[NH+](CCC)CCC)C2=CC=CC=C2)[O-]

InChI

InChI=1S/C21H31N3O2S/c1-4-10-18-19(25)22-21(27-16-15-23(13-5-2)14-6-3)24(20(18)26)17-11-8-7-9-12-17/h7-9,11-12,26H,4-6,10,13-16H2,1-3H3