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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=C(C=C4)Cl)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=C(C=C4)Cl)Cl)N(C(=O)NC2=O)C

InChI

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