2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethyl-azanium iodide hydrate

Systemtic Name: 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethyl-azanium iodide hydrate Openeye Name: 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethyl-ammonium iodide hydrate CAS Name: 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylammonium iodide hydrate IUPAC Name: 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium iodide hydrate Traditional Name: 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethyl-ammonium iodide hydrate Formula: C21H28INO3 MolecularWeight: 469.35639

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CCC1=CC(=C(C=C1C#CC2=CC=CC=C2)OC)OC.O.[I-]

Isomeric SMILES

C[N+](C)(C)CCC1=CC(=C(C=C1C#CC2=CC=CC=C2)OC)OC.O.[I-]

InChI

InChI=1S/C21H26NO2.HI.H2O/c1-22(2,3)14-13-19-16-21(24-5)20(23-4)15-18(19)12-11-17-9-7-6-8-10-17;;/h6-10,15-16H,13-14H2,1-5H3;1H;1H2/q+1;;/p-1