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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-(2-ethoxyethyl)-3-methyl-xanthine Formula: C21H28ClN6O3+ MolecularWeight: 447.93842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCOCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H27ClN6O3/c1-3-31-12-11-28-17(23-19-18(28)20(29)24-21(30)25(19)2)14-26-7-9-27(10-8-26)16-6-4-5-15(22)13-16/h4-6,13H,3,7-12,14H2,1-2H3,(H,24,29,30)/p+1