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

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

COC1=CC=C(C=C1)C2CCCCC[NH+]2CCC(=O)NC3=C(C=CS3)C#N

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2CCCCC[NH+]2CCC(=O)NC3=C(C=CS3)C#N

InChI

InChI=1S/C21H25N3O2S/c1-26-18-8-6-16(7-9-18)19-5-3-2-4-12-24(19)13-10-20(25)23-21-17(15-22)11-14-27-21/h6-9,11,14,19H,2-5,10,12-13H2,1H3,(H,23,25)/p+1/t19-/m1/s1