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

Systemtic Name: 4-(2-azanyl-2-oxidanylidene-ethoxy)-N-[(3R,4R)-1-[(4-methoxy-2-oxidanyl-phenyl)methyl]-4-oxidanyl-azepan-1-ium-3-yl]benzamide Openeye Name: 4-(2-amino-2-oxo-ethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxy-4-methoxy-phenyl)methyl]azepan-1-ium-3-yl]benzamide CAS Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxy-4-methoxyphenyl)methyl]-3-azepan-1-iumyl]benzamide IUPAC Name: 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-[(2-hydroxy-4-methoxyphenyl)methyl]azepan-1-ium-3-yl]benzamide Traditional Name: 4-(2-amino-2-keto-ethoxy)-N-[(3R,4R)-4-hydroxy-1-(2-hydroxy-4-methoxy-benzyl)azepan-1-ium-3-yl]benzamide Formula: C23H30N3O6+ MolecularWeight: 444.5008

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C[NH+]2CCCC(C(C2)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O)O

Isomeric SMILES

COC1=CC(=C(C=C1)C[NH+]2CCC[C@H]([C@@H](C2)NC(=O)C3=CC=C(C=C3)OCC(=O)N)O)O

InChI

InChI=1S/C23H29N3O6/c1-31-18-9-6-16(21(28)11-18)12-26-10-2-3-20(27)19(13-26)25-23(30)15-4-7-17(8-5-15)32-14-22(24)29/h4-9,11,19-20,27-28H,2-3,10,12-14H2,1H3,(H2,24,29)(H,25,30)/p+1/t19-,20-/m1/s1