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

Systemtic Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-propyl-purine-2,6-dione Openeye Name: 3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-7-propyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-propylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-propylpurine-2,6-dione Traditional Name: 3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]-7-propyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N6O2/c1-4-8-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-6-15(2)13-16/h5-7,13H,4,8-12,14H2,1-3H3,(H,23,28,29)/p+1