2-(5-heptyl-6-oxidanyl-4-oxidanylidene-1-phenyl-pyrimidin-2-yl)sulfanylethyl-dimethyl-azanium chloride

Systemtic Name: 2-(5-heptyl-6-oxidanyl-4-oxidanylidene-1-phenyl-pyrimidin-2-yl)sulfanylethyl-dimethyl-azanium chloride Openeye Name: 2-(5-heptyl-6-hydroxy-4-oxo-1-phenyl-pyrimidin-2-yl)sulfanylethyl-dimethyl-ammonium chloride CAS Name: 2-[(5-heptyl-6-hydroxy-4-oxo-1-phenyl-2-pyrimidinyl)thio]ethyl-dimethylammonium chloride IUPAC Name: 2-(5-heptyl-6-hydroxy-4-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl-dimethylazanium chloride Traditional Name: 2-[(5-heptyl-6-hydroxy-4-keto-1-phenyl-pyrimidin-2-yl)thio]ethyl-dimethyl-ammonium chloride Formula: C21H32ClN3O2S MolecularWeight: 426.01568

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C(N(C(=NC1=O)SCC[NH+](C)C)C2=CC=CC=C2)O.[Cl-]

Isomeric SMILES

CCCCCCCC1=C(N(C(=NC1=O)SCC[NH+](C)C)C2=CC=CC=C2)O.[Cl-]

InChI

InChI=1S/C21H31N3O2S.ClH/c1-4-5-6-7-11-14-18-19(25)22-21(27-16-15-23(2)3)24(20(18)26)17-12-9-8-10-13-17;/h8-10,12-13,26H,4-7,11,14-16H2,1-3H3;1H