7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-dione

Systemtic Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-1,3-dimethyl-8-(1-phenylethylamino)-9H-purin-7-ium-2,6-quinone Formula: C22H23ClN5O2+ MolecularWeight: 424.90332

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=[N+](C3=C(N2)N(C(=O)N(C3=O)C)C)CC4=CC=CC=C4Cl

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=[N+](C3=C(N2)N(C(=O)N(C3=O)C)C)CC4=CC=CC=C4Cl

InChI

InChI=1S/C22H22ClN5O2/c1-14(15-9-5-4-6-10-15)24-21-25-19-18(20(29)27(3)22(30)26(19)2)28(21)13-16-11-7-8-12-17(16)23/h4-12,14H,13H2,1-3H3,(H,24,25,29)/p+1