3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-azanium

Systemtic Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-azanium Openeye Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-thioxo-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-ammonium CAS Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylammonium IUPAC Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium Traditional Name: 3-[(6R)-5-carbethoxy-6-[4-(cyanomethoxy)phenyl]-4-methyl-2-thioxo-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-ammonium Formula: C21H29N4O3S+ MolecularWeight: 417.54496

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C(=S)NC1C2=CC=C(C=C2)OCC#N)CCC[NH+](C)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C(=S)N[C@@H]1C2=CC=C(C=C2)OCC#N)CCC[NH+](C)C)C

InChI

InChI=1S/C21H28N4O3S/c1-5-27-20(26)18-15(2)25(13-6-12-24(3)4)21(29)23-19(18)16-7-9-17(10-8-16)28-14-11-22/h7-10,19H,5-6,12-14H2,1-4H3,(H,23,29)/p+1/t19-/m1/s1