N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-2-(4-chloranyl-3,5-dimethyl-phenoxy)ethanamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-2-(4-chloranyl-3,5-dimethyl-phenoxy)ethanamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-2-(4-chloro-3,5-dimethyl-phenoxy)acetamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-2-(4-chloro-3,5-dimethyl-phenoxy)acetamide Formula: C22H30ClN2O2S+ MolecularWeight: 422.0038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OCC(=O)NCC(C2=CC=CS2)[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OCC(=O)NC[C@@H](C2=CC=CS2)[NH+]3CCCCCC3

InChI

InChI=1S/C22H29ClN2O2S/c1-16-12-18(13-17(2)22(16)23)27-15-21(26)24-14-19(20-8-7-11-28-20)25-9-5-3-4-6-10-25/h7-8,11-13,19H,3-6,9-10,14-15H2,1-2H3,(H,24,26)/p+1/t19-/m0/s1