N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-2-(3-methylphenoxy)ethanamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-2-(3-methylphenoxy)ethanamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-2-(3-methylphenoxy)acetamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-thiophen-2-ylethyl]-2-(3-methylphenoxy)acetamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-ylethyl]-2-(3-methylphenoxy)acetamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-2-(3-methylphenoxy)acetamide Formula: C21H29N2O2S+ MolecularWeight: 373.53216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(=O)NCC(C2=CC=CS2)[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC(=CC=C1)OCC(=O)NC[C@@H](C2=CC=CS2)[NH+]3CCCCCC3

InChI

InChI=1S/C21H28N2O2S/c1-17-8-6-9-18(14-17)25-16-21(24)22-15-19(20-10-7-13-26-20)23-11-4-2-3-5-12-23/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H,22,24)/p+1/t19-/m0/s1