N-methoxy-9-methyl-7-(phenylmethyl)-2-(trifluoromethyl)purin-9-ium-6-amine bromide

Systemtic Name: N-methoxy-9-methyl-7-(phenylmethyl)-2-(trifluoromethyl)purin-9-ium-6-amine bromide Openeye Name: 7-benzyl-N-methoxy-9-methyl-2-(trifluoromethyl)purin-9-ium-6-amine bromide CAS Name: N-methoxy-9-methyl-7-(phenylmethyl)-2-(trifluoromethyl)-6-purin-9-iumamine bromide IUPAC Name: 7-benzyl-N-methoxy-9-methyl-2-(trifluoromethyl)purin-9-ium-6-amine bromide Traditional Name: [7-benzyl-9-methyl-2-(trifluoromethyl)purin-9-ium-6-yl]-methoxy-amine bromide Formula: C15H15BrF3N5O MolecularWeight: 418.21171

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C2=C1N=C(N=C2NOC)C(F)(F)F)CC3=CC=CC=C3.[Br-]

Isomeric SMILES

C[N+]1=CN(C2=C1N=C(N=C2NOC)C(F)(F)F)CC3=CC=CC=C3.[Br-]

InChI

InChI=1S/C15H15F3N5O.BrH/c1-22-9-23(8-10-6-4-3-5-7-10)11-12(21-24-2)19-14(15(16,17)18)20-13(11)22;/h3-7,9H,8H2,1-2H3,(H,19,20,21);1H/q+1;/p-1