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

Systemtic Name: 3-hexadecyl-1-methyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 3-hexadecyl-1-methyl-9-(o-tolyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 3-hexadecyl-1-methyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 3-hexadecyl-1-methyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 3-cetyl-1-methyl-9-(o-tolyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C32H49N5O2+2 MolecularWeight: 535.76376

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=CC=C4C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=CC=C4C

InChI

InChI=1S/C32H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-37-30(38)28-29(34(3)32(37)39)33-31-35(24-20-25-36(28)31)27-22-18-17-21-26(27)2/h17-18,21-22H,4-16,19-20,23-25H2,1-3H3/q+2