N-[(3R,4R)-4-oxidanyl-1-(pyridin-2-ylmethyl)azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide

Systemtic Name: N-[(3R,4R)-4-oxidanyl-1-(pyridin-2-ylmethyl)azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide Openeye Name: 4-benzyloxy-N-[(3R,4R)-4-hydroxy-1-(2-pyridylmethyl)azepan-1-ium-3-yl]benzamide CAS Name: N-[(3R,4R)-4-hydroxy-1-(2-pyridinylmethyl)-3-azepan-1-iumyl]-4-phenylmethoxybenzamide IUPAC Name: N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-1-ium-3-yl]-4-phenylmethoxybenzamide Traditional Name: 4-benzoxy-N-[(3R,4R)-4-hydroxy-1-(2-pyridylmethyl)azepan-1-ium-3-yl]benzamide Formula: C26H30N3O3+ MolecularWeight: 432.5347

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(C[NH+](C1)CC2=CC=CC=N2)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)O

Isomeric SMILES

C1C[C@H]([C@@H](C[NH+](C1)CC2=CC=CC=N2)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)O

InChI

InChI=1S/C26H29N3O3/c30-25-10-6-16-29(17-22-9-4-5-15-27-22)18-24(25)28-26(31)21-11-13-23(14-12-21)32-19-20-7-2-1-3-8-20/h1-5,7-9,11-15,24-25,30H,6,10,16-19H2,(H,28,31)/p+1/t24-,25-/m1/s1