4-[[[5-bromanyl-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[5-bromanyl-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[5-bromo-2-(2,4-dichlorobenzyl)oxy-benzyl]ammonio]methyl]benzoate Formula: C22H18BrCl2NO3 MolecularWeight: 495.19322

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[NH2+]CC2=C(C=CC(=C2)Br)OCC3=C(C=C(C=C3)Cl)Cl)C(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C[NH2+]CC2=C(C=CC(=C2)Br)OCC3=C(C=C(C=C3)Cl)Cl)C(=O)[O-]

InChI

InChI=1S/C22H18BrCl2NO3/c23-18-6-8-21(29-13-16-5-7-19(24)10-20(16)25)17(9-18)12-26-11-14-1-3-15(4-2-14)22(27)28/h1-10,26H,11-13H2,(H,27,28)