8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-7-hexadecyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-7-hexadecyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-7-hexadecyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-7-hexadecyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-7-hexadecyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-cetyl-8-[[4-(5-chloro-2-methyl-phenyl)piperazino]methyl]-1,3-dimethyl-xanthine Formula: C35H55ClN6O2 MolecularWeight: 627.3032

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

InChI=1S/C35H55ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-42-31(37-33-32(42)34(43)39(4)35(44)38(33)3)27-40-22-24-41(25-23-40)30-26-29(36)20-19-28(30)2/h19-20,26H,5-18,21-25,27H2,1-4H3