2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(2-methyl-3-nitro-phenyl)ethanamide

Systemtic Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(2-methyl-3-nitro-phenyl)ethanamide Openeye Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(2-methyl-3-nitro-phenyl)acetamide CAS Name: 2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-N-(2-methyl-3-nitrophenyl)acetamide IUPAC Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide Traditional Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(2-methyl-3-nitro-phenyl)acetamide Formula: C22H28N3O4+ MolecularWeight: 398.47542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)C[NH+]2CCCCCC2C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)C[NH+]2CCCCC[C@@H]2C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H27N3O4/c1-16-19(7-6-9-20(16)25(27)28)23-22(26)15-24-14-5-3-4-8-21(24)17-10-12-18(29-2)13-11-17/h6-7,9-13,21H,3-5,8,14-15H2,1-2H3,(H,23,26)/p+1/t21-/m1/s1