4-(2-azanyl-2-oxidanylidene-ethoxy)-N-[(3R,4R)-4-oxidanyl-1-(phenylmethyl)azepan-1-ium-3-yl]benzamide

Systemtic Name: 4-(2-azanyl-2-oxidanylidene-ethoxy)-N-[(3R,4R)-4-oxidanyl-1-(phenylmethyl)azepan-1-ium-3-yl]benzamide Openeye Name: 4-(2-amino-2-oxo-ethoxy)-N-[(3R,4R)-1-benzyl-4-hydroxy-azepan-1-ium-3-yl]benzamide CAS Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(phenylmethyl)-3-azepan-1-iumyl]benzamide IUPAC Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-1-benzyl-4-hydroxyazepan-1-ium-3-yl]benzamide Traditional Name: 4-(2-amino-2-keto-ethoxy)-N-[(3R,4R)-1-benzyl-4-hydroxy-azepan-1-ium-3-yl]benzamide Formula: C22H28N3O4+ MolecularWeight: 398.47542

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(C[NH+](C1)CC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O

Isomeric SMILES

C1C[C@H]([C@@H](C[NH+](C1)CC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O

InChI

InChI=1S/C22H27N3O4/c23-21(27)15-29-18-10-8-17(9-11-18)22(28)24-19-14-25(12-4-7-20(19)26)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20,26H,4,7,12-15H2,(H2,23,27)(H,24,28)/p+1/t19-,20-/m1/s1