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

Systemtic Name: 7-[(2-chlorophenyl)methyl]-8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C19H24ClN6O2+ MolecularWeight: 403.88586

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC[NH2+]CC3)CC4=CC=CC=C4Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC[NH2+]CC3)CC4=CC=CC=C4Cl

InChI

InChI=1S/C19H23ClN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(12-13-6-3-4-7-14(13)20)18(22-16)25-10-5-8-21-9-11-25/h3-4,6-7,21H,5,8-12H2,1-2H3/p+1