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

Systemtic Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-pentyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-amylpiperazin-4-ium-1-yl)-7-(3,4-dichlorobenzyl)-3-methyl-xanthine Formula: C22H29Cl2N6O2+ MolecularWeight: 480.41066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28Cl2N6O2/c1-3-4-5-8-28-9-11-29(12-10-28)21-25-19-18(20(31)26-22(32)27(19)2)30(21)14-15-6-7-16(23)17(24)13-15/h6-7,13H,3-5,8-12,14H2,1-2H3,(H,26,31,32)/p+1