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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

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