1,3-dimethyl-9-[2-[4-(phenylmethyl)phenoxy]ethyl]-7H-purin-9-ium-2,6-dione

Systemtic Name: 1,3-dimethyl-9-[2-[4-(phenylmethyl)phenoxy]ethyl]-7H-purin-9-ium-2,6-dione Openeye Name: 9-[2-(4-benzylphenoxy)ethyl]-1,3-dimethyl-7H-purin-9-ium-2,6-dione CAS Name: 1,3-dimethyl-9-[2-[4-(phenylmethyl)phenoxy]ethyl]-7H-purin-9-ium-2,6-dione IUPAC Name: 9-[2-(4-benzylphenoxy)ethyl]-1,3-dimethyl-7H-purin-9-ium-2,6-dione Traditional Name: 9-[2-(4-benzylphenoxy)ethyl]-1,3-dimethyl-7H-purin-9-ium-2,6-quinone Formula: C22H23N4O3+ MolecularWeight: 391.44302

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=[N+]2CCOC3=CC=C(C=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=[N+]2CCOC3=CC=C(C=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O3/c1-24-20-19(21(27)25(2)22(24)28)23-15-26(20)12-13-29-18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3/p+1