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

Systemtic Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(3,4-dichlorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(3,4-dichlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazin-4-iumyl)-7-[(3,4-dichlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-[(3,4-dichlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-butylpiperazin-4-ium-1-yl)-7-(3,4-dichlorobenzyl)-3-methyl-xanthine Formula: C21H27Cl2N6O2+ MolecularWeight: 466.38408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26Cl2N6O2/c1-3-4-7-27-8-10-28(11-9-27)20-24-18-17(19(30)25-21(31)26(18)2)29(20)13-14-5-6-15(22)16(23)12-14/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,25,30,31)/p+1