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

Systemtic Name: 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,4-dichlorophenyl)methyl]-1-piperazin-4-iumyl]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2,4-dichlorobenzyl)piperazin-4-ium-1-yl]-7-hexyl-3-methyl-xanthine Formula: C23H31Cl2N6O2+ MolecularWeight: 494.43724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30Cl2N6O2/c1-3-4-5-6-9-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-12-10-29(11-13-30)15-16-7-8-17(24)14-18(16)25/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,27,32,33)/p+1