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

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-3-methyl-xanthine Formula: C22H30ClN6O2+ MolecularWeight: 445.9656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC(C)C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC(C)C)C(=O)NC(=O)N4C

InChI

InChI=1S/C22H29ClN6O2/c1-14(2)12-29-18(24-20-19(29)21(30)25-22(31)26(20)4)13-27-7-9-28(10-8-27)17-11-16(23)6-5-15(17)3/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,25,30,31)/p+1