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

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-xanthine Formula: C26H30ClN6O2+ MolecularWeight: 494.0084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C26H29ClN6O2/c1-18-8-9-20(27)16-21(18)32-14-12-31(13-15-32)17-22-28-24-23(25(34)29-26(35)30(24)2)33(22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,29,34,35)/p+1