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

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-7-dodecyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-7-dodecyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-7-dodecyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-7-dodecyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazino]methyl]-7-lauryl-1,3-dimethyl-xanthine Formula: C31H47ClN6O2 MolecularWeight: 571.19688

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

InChI=1S/C31H47ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-17-38-27(33-29-28(38)30(39)35(4)31(40)34(29)3)23-36-18-20-37(21-19-36)26-22-25(32)16-15-24(26)2/h15-16,22H,5-14,17-21,23H2,1-4H3