6-(2-chloranyl-3-nitro-phenyl)-5-ethyl-4-methyl-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-1-ium-1,5-dicarboxylic acid

Systemtic Name: 6-(2-chloranyl-3-nitro-phenyl)-5-ethyl-4-methyl-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-1-ium-1,5-dicarboxylic acid Openeye Name: 6-(2-chloro-3-nitro-phenyl)-5-ethyl-1-isopropyl-4-methyl-2-thioxo-hexahydropyrimidin-1-ium-1,5-dicarboxylic acid CAS Name: 6-(2-chloro-3-nitrophenyl)-5-ethyl-4-methyl-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-1-ium-1,5-dicarboxylic acid IUPAC Name: 6-(2-chloro-3-nitrophenyl)-5-ethyl-4-methyl-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-1-ium-1,5-dicarboxylic acid Traditional Name: 6-(2-chloro-3-nitro-phenyl)-5-ethyl-1-isopropyl-4-methyl-2-thioxo-hexahydropyrimidin-1-ium-1,5-dicarboxylic acid Formula: C18H23ClN3O6S+ MolecularWeight: 444.90972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(NC(=S)[N+](C1C2=C(C(=CC=C2)[N+](=O)[O-])Cl)(C(C)C)C(=O)O)C)C(=O)O

Isomeric SMILES

CCC1(C(NC(=S)[N+](C1C2=C(C(=CC=C2)[N+](=O)[O-])Cl)(C(C)C)C(=O)O)C)C(=O)O

InChI

InChI=1S/C18H22ClN3O6S/c1-5-18(15(23)24)10(4)20-16(29)22(9(2)3,17(25)26)14(18)11-7-6-8-12(13(11)19)21(27)28/h6-10,14H,5H2,1-4H3,(H2-,20,23,24,25,26,29)/p+1