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

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-7-hexyl-3-methyl-xanthine Formula: C25H37N6O2+ MolecularWeight: 453.60028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H36N6O2/c1-5-6-7-8-11-31-21-22(28(4)25(33)27-23(21)32)26-24(31)30-14-12-29(13-15-30)17-20-16-18(2)9-10-19(20)3/h9-10,16H,5-8,11-15,17H2,1-4H3,(H,27,32,33)/p+1