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

Systemtic Name: 4-(2-azanyl-2-oxidanylidene-ethoxy)-N-[(3R,4R)-4-oxidanyl-1-(pyridin-2-ylmethyl)azepan-1-ium-3-yl]benzamide Openeye Name: 4-(2-amino-2-oxo-ethoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyridylmethyl)azepan-1-ium-3-yl]benzamide CAS Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyridinylmethyl)-3-azepan-1-iumyl]benzamide IUPAC Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-1-ium-3-yl]benzamide Traditional Name: 4-(2-amino-2-keto-ethoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyridylmethyl)azepan-1-ium-3-yl]benzamide Formula: C21H27N4O4+ MolecularWeight: 399.46348

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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)OCC(=O)N)O

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c22-20(27)14-29-17-8-6-15(7-9-17)21(28)24-18-13-25(11-3-5-19(18)26)12-16-4-1-2-10-23-16/h1-2,4,6-10,18-19,26H,3,5,11-14H2,(H2,22,27)(H,24,28)/p+1/t18-,19-/m1/s1