9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione

Systemtic Name: 9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(3,5-dimethylphenyl)-1-methyl-3-phenacyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C25H25N5O3+2 MolecularWeight: 443.4977

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N2CCC[N+]3=C4C(=[N+](C(=O)N(C4=O)CC(=O)C5=CC=CC=C5)C)N=C23)C

Isomeric SMILES

CC1=CC(=CC(=C1)N2CCC[N+]3=C4C(=[N+](C(=O)N(C4=O)CC(=O)C5=CC=CC=C5)C)N=C23)C

InChI

InChI=1S/C25H25N5O3/c1-16-12-17(2)14-19(13-16)28-10-7-11-29-21-22(26-24(28)29)27(3)25(33)30(23(21)32)15-20(31)18-8-5-4-6-9-18/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3/q+2