7-(4-bromophenyl)-2,4-dimethyl-6-(phenylmethyl)-5H-purino[7,8-a]imidazol-9-ium-1,3-dione

Systemtic Name: 7-(4-bromophenyl)-2,4-dimethyl-6-(phenylmethyl)-5H-purino[7,8-a]imidazol-9-ium-1,3-dione Openeye Name: 6-benzyl-7-(4-bromophenyl)-2,4-dimethyl-5H-purino[7,8-a]imidazol-9-ium-1,3-dione CAS Name: 7-(4-bromophenyl)-2,4-dimethyl-6-(phenylmethyl)-5H-purino[7,8-a]imidazol-9-ium-1,3-dione IUPAC Name: 6-benzyl-7-(4-bromophenyl)-2,4-dimethyl-5H-purino[7,8-a]imidazol-9-ium-1,3-dione Traditional Name: 6-benzyl-7-(4-bromophenyl)-2,4-dimethyl-5H-purin[7,8-a]imidazol-9-ium-1,3-quinone Formula: C22H19BrN5O2+ MolecularWeight: 465.32256

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)[N+]3=C(N2)N(C(=C3)C4=CC=C(C=C4)Br)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)[N+]3=C(N2)N(C(=C3)C4=CC=C(C=C4)Br)CC5=CC=CC=C5

InChI

InChI=1S/C22H18BrN5O2/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(15-8-10-16(23)11-9-15)27(21(28)24-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/p+1