8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-xanthine Formula: C22H30ClN6O2+ MolecularWeight: 445.9656

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

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