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

Systemtic Name: 3,7-dimethyl-1-[3-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[4-(o-tolylmethyl)piperazin-1-ium-1-yl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[4-[(2-methylphenyl)methyl]-1-piperazin-1-iumyl]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[4-(2-methylbenzyl)piperazin-1-ium-1-yl]propyl]xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=CC=C1CN2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C22H30N6O2/c1-17-7-4-5-8-18(17)15-27-13-11-26(12-14-27)9-6-10-28-21(29)19-20(23-16-24(19)2)25(3)22(28)30/h4-5,7-8,16H,6,9-15H2,1-3H3/p+1