7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-pentyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-amylpiperazin-4-ium-1-yl)-7-(3-chlorobenzyl)-3-methyl-xanthine Formula: C22H30ClN6O2+ MolecularWeight: 445.9656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)NC(=O)N3C

Isomeric SMILES

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H29ClN6O2/c1-3-4-5-9-27-10-12-28(13-11-27)21-24-19-18(20(30)25-22(31)26(19)2)29(21)15-16-7-6-8-17(23)14-16/h6-8,14H,3-5,9-13,15H2,1-2H3,(H,25,30,31)/p+1