(2S)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(3-cyano-2-thienyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanamide CAS Name: (2S)-N-(3-cyano-2-thiophenyl)-2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]propanamide IUPAC Name: (2S)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(3-cyano-2-thienyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propionamide Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CS1)C#N)[NH+]2CCCCCC2C3=CC=C(C=C3)OC

Isomeric SMILES

C[C@@H](C(=O)NC1=C(C=CS1)C#N)[NH+]2CCCCC[C@@H]2C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H25N3O2S/c1-15(20(25)23-21-17(14-22)11-13-27-21)24-12-5-3-4-6-19(24)16-7-9-18(26-2)10-8-16/h7-11,13,15,19H,3-6,12H2,1-2H3,(H,23,25)/p+1/t15-,19+/m0/s1