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

Systemtic Name: 9-(4-bromophenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(4-bromophenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(4-bromophenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(4-bromophenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(4-bromophenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C22H28BrN5O2+2 MolecularWeight: 474.39402

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)Br

Isomeric SMILES

CCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H28BrN5O2/c1-3-4-5-6-7-13-28-20(29)18-19(25(2)22(28)30)24-21-26(14-8-15-27(18)21)17-11-9-16(23)10-12-17/h9-12H,3-8,13-15H2,1-2H3/q+2