7-butyl-8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-butyl-8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C23H32ClN6O2+ MolecularWeight: 459.99218

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31ClN6O2/c1-5-6-9-30-19(25-21-20(30)22(31)27(4)23(32)26(21)3)15-28-10-12-29(13-11-28)18-14-17(24)8-7-16(18)2/h7-8,14H,5-6,9-13,15H2,1-4H3/p+1