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

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(1-naphthylmethyl)xanthine Formula: C29H30ClN6O2+ MolecularWeight: 530.0405

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC5=CC=CC6=CC=CC=C65)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)N2CC[NH+](CC2)CC3=NC4=C(N3CC5=CC=CC6=CC=CC=C65)C(=O)NC(=O)N4C

InChI

InChI=1S/C29H29ClN6O2/c1-19-10-11-22(30)16-24(19)35-14-12-34(13-15-35)18-25-31-27-26(28(37)32-29(38)33(27)2)36(25)17-21-8-5-7-20-6-3-4-9-23(20)21/h3-11,16H,12-15,17-18H2,1-2H3,(H,32,37,38)/p+1