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

Systemtic Name: 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C21H28ClN6O2+ MolecularWeight: 431.93902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H27ClN6O2/c1-3-4-8-28-17(23-19-18(28)20(29)24-21(30)25(19)2)14-26-9-11-27(12-10-26)16-7-5-6-15(22)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,29,30)/p+1