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

Systemtic Name: 3-hexadecyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 3-hexadecyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 3-hexadecyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 3-hexadecyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 3-cetyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C38H53N5O3+2 MolecularWeight: 627.85912

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H53N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-41-36(44)34-35(40(3)38(41)45)39-37-42(28-30(2)29-43(34)37)31-23-25-33(26-24-31)46-32-21-18-17-19-22-32/h17-19,21-26,30H,4-16,20,27-29H2,1-3H3/q+2