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

Systemtic Name: 2-(5-heptyl-6-oxidanyl-4-oxidanylidene-1-phenyl-pyrimidin-2-yl)sulfanylethyl-dimethyl-azanium Openeye Name: 2-(5-heptyl-6-hydroxy-4-oxo-1-phenyl-pyrimidin-2-yl)sulfanylethyl-dimethyl-ammonium CAS Name: 2-[(5-heptyl-6-hydroxy-4-oxo-1-phenyl-2-pyrimidinyl)thio]ethyl-dimethylammonium IUPAC Name: 2-(5-heptyl-6-hydroxy-4-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl-dimethylazanium Traditional Name: 2-[(5-heptyl-6-hydroxy-4-keto-1-phenyl-pyrimidin-2-yl)thio]ethyl-dimethyl-ammonium Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O2S/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/p+1