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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-1,3-dimethyl-xanthine Formula: C20H26ClN6O2+ MolecularWeight: 417.91244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25ClN6O2/c1-4-27-16(22-18-17(27)19(28)24(3)20(29)23(18)2)13-25-8-10-26(11-9-25)15-7-5-6-14(21)12-15/h5-7,12H,4,8-11,13H2,1-3H3/p+1