N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-4-ethoxy-benzamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-yl-ethyl]-4-ethoxy-benzamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-4-ethoxy-benzamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-(2-thienyl)ethyl]-4-ethoxy-benzamide Formula: C21H29N2O2S+ MolecularWeight: 373.53216

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)NCC(C2=CC=CS2)[NH+]3CCCCCC3

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)NC[C@@H](C2=CC=CS2)[NH+]3CCCCCC3

InChI

InChI=1S/C21H28N2O2S/c1-2-25-18-11-9-17(10-12-18)21(24)22-16-19(20-8-7-15-26-20)23-13-5-3-4-6-14-23/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,22,24)/p+1/t19-/m0/s1