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

Systemtic Name: 8-(4-methoxyphenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione Openeye Name: 8-(4-methoxyphenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione CAS Name: 8-(4-methoxyphenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione IUPAC Name: 8-(4-methoxyphenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-dione Traditional Name: 8-(4-methoxyphenyl)-1-methyl-9-phenethyl-3,7-dihydropurin-9-ium-2,6-quinone Formula: C21H21N4O3+ MolecularWeight: 377.41644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)/p+1