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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-3-methyl-purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-7-ethyl-3-methylpurine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-3-methylpurine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-3-methyl-xanthine Formula: C19H24ClN6O2+ MolecularWeight: 403.88586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C19H23ClN6O2/c1-3-26-15(21-17-16(26)18(27)22-19(28)23(17)2)12-24-7-9-25(10-8-24)14-6-4-5-13(20)11-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,22,27,28)/p+1