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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C23H33N6O3+ MolecularWeight: 441.54652

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H32N6O3/c1-4-5-6-11-29-19(24-21-20(29)22(30)25-23(31)26(21)2)16-27-12-14-28(15-13-27)17-7-9-18(32-3)10-8-17/h7-10H,4-6,11-16H2,1-3H3,(H,25,30,31)/p+1