8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-7-hexyl-3-methyl-xanthine Formula: C23H32ClN6O2+ MolecularWeight: 459.99218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H31ClN6O2/c1-3-4-5-6-10-30-19-20(27(2)23(32)26-21(19)31)25-22(30)29-13-11-28(12-14-29)16-17-8-7-9-18(24)15-17/h7-9,15H,3-6,10-14,16H2,1-2H3,(H,26,31,32)/p+1