5-[(3-bromanyl-4,5-dimethoxy-phenyl)methylamino]-2-morpholin-4-ium-4-yl-benzoate

Systemtic Name: 5-[(3-bromanyl-4,5-dimethoxy-phenyl)methylamino]-2-morpholin-4-ium-4-yl-benzoate Openeye Name: 5-[(3-bromo-4,5-dimethoxy-phenyl)methylamino]-2-morpholin-4-ium-4-yl-benzoate CAS Name: 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2-(4-morpholin-4-iumyl)benzoate IUPAC Name: 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate Traditional Name: 5-[(3-bromo-4,5-dimethoxy-benzyl)amino]-2-morpholin-4-ium-4-yl-benzoate Formula: C20H23BrN2O5 MolecularWeight: 451.31102

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CNC2=CC(=C(C=C2)[NH+]3CCOCC3)C(=O)[O-])Br)OC

Isomeric SMILES

COC1=C(C(=CC(=C1)CNC2=CC(=C(C=C2)[NH+]3CCOCC3)C(=O)[O-])Br)OC

InChI

InChI=1S/C20H23BrN2O5/c1-26-18-10-13(9-16(21)19(18)27-2)12-22-14-3-4-17(15(11-14)20(24)25)23-5-7-28-8-6-23/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,24,25)