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

Systemtic Name: 3-hexadecyl-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 3-hexadecyl-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 3-hexadecyl-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 3-hexadecyl-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 3-cetyl-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C33H51N5O3+2 MolecularWeight: 565.78974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H51N5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-31(39)29-30(35(3)33(36)40)34-32-37(24-26(2)25-38(29)32)27-19-21-28(41-4)22-20-27/h19-22,26H,5-18,23-25H2,1-4H3/q+2