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

Systemtic Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-azanium Openeye Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-thioxo-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-ammonium CAS Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylammonium IUPAC Name: 3-[(6R)-6-[4-(cyanomethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium Traditional Name: 3-[(6R)-5-carbomethoxy-6-[4-(cyanomethoxy)phenyl]-4-methyl-2-thioxo-1,6-dihydropyrimidin-3-yl]propyl-dimethyl-ammonium Formula: C20H27N4O3S+ MolecularWeight: 403.51838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=S)N1CCC[NH+](C)C)C2=CC=C(C=C2)OCC#N)C(=O)OC

Isomeric SMILES

CC1=C([C@H](NC(=S)N1CCC[NH+](C)C)C2=CC=C(C=C2)OCC#N)C(=O)OC

InChI

InChI=1S/C20H26N4O3S/c1-14-17(19(25)26-4)18(15-6-8-16(9-7-15)27-13-10-21)22-20(28)24(14)12-5-11-23(2)3/h6-9,18H,5,11-13H2,1-4H3,(H,22,28)/p+1/t18-/m1/s1