[3-(4,6,6-trimethyl-2-sulfanylidene-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] 2-nitrobenzenesulfonate

Systemtic Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] 2-nitrobenzenesulfonate Openeye Name: [3-(4,6,6-trimethyl-2-thioxo-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] 2-nitrobenzenesulfonate CAS Name: 2-nitrobenzenesulfonic acid [3-(4,6,6-trimethyl-2-sulfanylidene-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] ester IUPAC Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] 2-nitrobenzenesulfonate Traditional Name: 2-nitrobenzenesulfonic acid [3-(4,6,6-trimethyl-2-thioxo-1,5-dihydropyrimidin-3-ium-3-yl)phenyl] ester Formula: C19H20N3O5S2+ MolecularWeight: 434.5092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=S)NC(C1)(C)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=[N+](C(=S)NC(C1)(C)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C19H19N3O5S2/c1-13-12-19(2,3)20-18(28)21(13)14-7-6-8-15(11-14)27-29(25,26)17-10-5-4-9-16(17)22(23)24/h4-11H,12H2,1-3H3/p+1