[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]-(3-ethynylphenyl)azanium

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]-(3-ethynylphenyl)azanium Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl]-(3-ethynylphenyl)ammonium CAS Name: [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl]-(3-ethynylphenyl)ammonium IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-(3-ethynylphenyl)azanium Traditional Name: [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl]-(3-ethynylphenyl)ammonium Formula: C17H23N2O+ MolecularWeight: 271.37732

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)[NH2+]C2=CC=CC(=C2)C#C

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)[NH2+]C2=CC=CC(=C2)C#C

InChI

InChI=1S/C17H22N2O/c1-3-15-9-8-10-16(13-15)18-14(2)17(20)19-11-6-4-5-7-12-19/h1,8-10,13-14,18H,4-7,11-12H2,2H3/p+1/t14-/m0/s1