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

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-isopentyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-7-isoamyl-3-methyl-xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC(C)C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC(C)C)C(=O)NC(=O)N4C

InChI

InChI=1S/C24H34N6O2/c1-16(2)8-9-30-20-21(27(5)24(32)26-22(20)31)25-23(30)29-12-10-28(11-13-29)15-19-14-17(3)6-7-18(19)4/h6-7,14,16H,8-13,15H2,1-5H3,(H,26,31,32)/p+1