5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-3-(phenylmethyl)-1,2,4-oxadiazole

Systemtic Name: 5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-3-(phenylmethyl)-1,2,4-oxadiazole Openeye Name: 3-benzyl-5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole CAS Name: 5-[[(4S)-4-phenyl-1-azepan-1-iumyl]methyl]-3-(phenylmethyl)-1,2,4-oxadiazole IUPAC Name: 3-benzyl-5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole Traditional Name: 3-benzyl-5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole Formula: C22H26N3O+ MolecularWeight: 348.46134

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CC[NH+](C1)CC2=NC(=NO2)CC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](CC[NH+](C1)CC2=NC(=NO2)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N3O/c1-3-8-18(9-4-1)16-21-23-22(26-24-21)17-25-14-7-12-20(13-15-25)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2/p+1/t20-/m0/s1