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

Systemtic Name: 1,7-dimethyl-3-octadecyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 1,7-dimethyl-3-octadecyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 1,7-dimethyl-3-octadecyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 1,7-dimethyl-3-octadecyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 1,7-dimethyl-9-(4-phenoxyphenyl)-3-stearyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C40H57N5O3+2 MolecularWeight: 655.91228

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CC(CN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CC(CN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5)C

InChI

InChI=1S/C40H57N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-43-38(46)36-37(42(3)40(43)47)41-39-44(30-32(2)31-45(36)39)33-25-27-35(28-26-33)48-34-23-20-19-21-24-34/h19-21,23-28,32H,4-18,22,29-31H2,1-3H3/q+2