4-phenethyl-N-[4-(trifluoromethyloxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: 4-phenethyl-N-[4-(trifluoromethyloxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide Openeye Name: 4-phenethyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide CAS Name: 4-phenethyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: 4-phenethyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide Traditional Name: 4-phenethyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-4-ium-1-carboxamide Formula: C21H25F3N3O2+ MolecularWeight: 408.43731

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)CCC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)CCC3=CC=CC=C3

InChI

InChI=1S/C21H24F3N3O2/c22-21(23,24)29-19-9-7-18(8-10-19)25-20(28)27-13-4-12-26(15-16-27)14-11-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2,(H,25,28)/p+1