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

Systemtic Name: 7-butyl-8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-butyl-8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H32N6O2/c1-5-6-9-29-19-20(26(4)23(31)25-21(19)30)24-22(29)28-12-10-27(11-13-28)15-18-14-16(2)7-8-17(18)3/h7-8,14H,5-6,9-13,15H2,1-4H3,(H,25,30,31)/p+1