N-(5-chloranyl-2-cyano-phenyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(5-chloranyl-2-cyano-phenyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanamide Openeye Name: N-(5-chloro-2-cyano-phenyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide CAS Name: N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]acetamide IUPAC Name: N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide Traditional Name: N-(5-chloro-2-cyano-phenyl)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide Formula: C22H25ClN3O2+ MolecularWeight: 398.9058

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC(=O)NC3=C(C=CC(=C3)Cl)C#N

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2CCCCC[NH+]2CC(=O)NC3=C(C=CC(=C3)Cl)C#N

InChI

InChI=1S/C22H24ClN3O2/c1-28-19-10-7-16(8-11-19)21-5-3-2-4-12-26(21)15-22(27)25-20-13-18(23)9-6-17(20)14-24/h6-11,13,21H,2-5,12,15H2,1H3,(H,25,27)/p+1/t21-/m1/s1