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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCC[N+](=C3N=C2N(C1=O)C)CC4=CC=CC=C4

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCC[N+](=C3N=C2N(C1=O)C)CC4=CC=CC=C4

InChI

InChI=1S/C32H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-37-30(38)28-29(34(2)32(37)39)33-31-35(23-20-25-36(28)31)26-27-21-17-16-18-22-27/h16-18,21-22H,3-15,19-20,23-26H2,1-2H3/q+2