8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione

Systemtic Name: 8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione Openeye Name: 8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione CAS Name: 8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione IUPAC Name: 8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione Traditional Name: 8-(4-chlorophenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-quinone Formula: C20H18ClN4O2+ MolecularWeight: 381.83552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(NC1=O)[N+](=C(N2)C3=CC=C(C=C3)Cl)CCC4=CC=CC=C4

Isomeric SMILES

CN1C(=O)C2=C(NC1=O)[N+](=C(N2)C3=CC=C(C=C3)Cl)CCC4=CC=CC=C4

InChI

InChI=1S/C20H17ClN4O2/c1-24-19(26)16-18(23-20(24)27)25(12-11-13-5-3-2-4-6-13)17(22-16)14-7-9-15(21)10-8-14/h2-10H,11-12H2,1H3,(H,23,26,27)/p+1