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

Systemtic Name: 3-hexadecyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 3-hexadecyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 3-hexadecyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 3-hexadecyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 3-cetyl-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C37H51N5O3+2 MolecularWeight: 613.83254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C37H51N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-42-35(43)33-34(39(2)37(42)44)38-36-40(28-20-29-41(33)36)30-23-25-32(26-24-30)45-31-21-17-16-18-22-31/h16-18,21-26H,3-15,19-20,27-29H2,1-2H3/q+2