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

Systemtic Name: 4-(2-azanyl-2-oxidanylidene-ethoxy)-N-[(3R,4R)-1-[(2-hydroxyphenyl)methyl]-4-oxidanyl-azepan-1-ium-3-yl]benzamide Openeye Name: 4-(2-amino-2-oxo-ethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]azepan-1-ium-3-yl]benzamide CAS Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]-3-azepan-1-iumyl]benzamide IUPAC Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]azepan-1-ium-3-yl]benzamide Traditional Name: 4-(2-amino-2-keto-ethoxy)-N-[(3R,4R)-4-hydroxy-1-salicyl-azepan-1-ium-3-yl]benzamide Formula: C22H28N3O5+ MolecularWeight: 414.47482

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(C[NH+](C1)CC2=CC=CC=C2O)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O

Isomeric SMILES

C1C[C@H]([C@@H](C[NH+](C1)CC2=CC=CC=C2O)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O

InChI

InChI=1S/C22H27N3O5/c23-21(28)14-30-17-9-7-15(8-10-17)22(29)24-18-13-25(11-3-6-20(18)27)12-16-4-1-2-5-19(16)26/h1-2,4-5,7-10,18,20,26-27H,3,6,11-14H2,(H2,23,28)(H,24,29)/p+1/t18-,20-/m1/s1