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

Systemtic Name: 7-hexyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-hexyl-3-methyl-8-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-hexyl-3-methyl-8-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-hexyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-hexyl-3-methyl-8-[4-(2-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=C4C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4C)N(C(=O)NC2=O)C

InChI

InChI=1S/C24H34N6O2/c1-4-5-6-9-12-30-20-21(27(3)24(32)26-22(20)31)25-23(30)29-15-13-28(14-16-29)17-19-11-8-7-10-18(19)2/h7-8,10-11H,4-6,9,12-17H2,1-3H3,(H,26,31,32)/p+1