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

Systemtic Name: 1-methyl-3-octyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 1-methyl-3-octyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 1-methyl-3-octyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 1-methyl-3-octyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 1-methyl-3-octyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C29H35N5O3+2 MolecularWeight: 501.6199

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5

Isomeric SMILES

CCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C29H35N5O3/c1-3-4-5-6-7-11-19-34-27(35)25-26(31(2)29(34)36)30-28-32(20-12-21-33(25)28)22-15-17-24(18-16-22)37-23-13-9-8-10-14-23/h8-10,13-18H,3-7,11-12,19-21H2,1-2H3/q+2