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

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C28H35N6O2+ MolecularWeight: 487.6165

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCCC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCCC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C28H34N6O2/c1-20-11-12-21(2)23(18-20)19-32-14-16-33(17-15-32)27-29-25-24(26(35)30-28(36)31(25)3)34(27)13-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,18H,7,10,13-17,19H2,1-3H3,(H,30,35,36)/p+1