4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride

Systemtic Name: 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride Openeye Name: 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride CAS Name: 4,6,6-trimethyl-2-(methylthio)-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride IUPAC Name: 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride Traditional Name: 4,6,6-trimethyl-2-(methylthio)-3-(3-nitrophenyl)-1H-pyrimidin-3-ium chloride Formula: C14H18ClN3O2S MolecularWeight: 327.82962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(NC(=[N+]1C2=CC(=CC=C2)[N+](=O)[O-])SC)(C)C.[Cl-]

Isomeric SMILES

CC1=CC(NC(=[N+]1C2=CC(=CC=C2)[N+](=O)[O-])SC)(C)C.[Cl-]

InChI

InChI=1S/C14H17N3O2S.ClH/c1-10-9-14(2,3)15-13(20-4)16(10)11-6-5-7-12(8-11)17(18)19;/h5-9H,1-4H3;1H