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

Systemtic Name: 7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-hexyl-3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-hexyl-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H34N6O2/c1-4-5-6-7-11-30-20-21(27(3)24(32)26-22(20)31)25-23(30)29-14-12-28(13-15-29)17-19-10-8-9-18(2)16-19/h8-10,16H,4-7,11-15,17H2,1-3H3,(H,26,31,32)/p+1