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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

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