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

Systemtic Name: 7-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C18H22ClN6O2+ MolecularWeight: 389.85928

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C18H21ClN6O2/c1-21-16-15(17(26)22(2)18(21)27)25(11-20-16)12-23-6-8-24(9-7-23)14-5-3-4-13(19)10-14/h3-5,10-11H,6-9,12H2,1-2H3/p+1