4-[[(3-bromanyl-4,5-diethoxy-phenyl)methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[(3-bromanyl-4,5-diethoxy-phenyl)methylazaniumyl]methyl]benzoate Openeye Name: 4-[[(3-bromo-4,5-diethoxy-phenyl)methylammonio]methyl]benzoate CAS Name: 4-[[(3-bromo-4,5-diethoxyphenyl)methylammonio]methyl]benzoate IUPAC Name: 4-[[(3-bromo-4,5-diethoxyphenyl)methylazaniumyl]methyl]benzoate Traditional Name: 4-[[(3-bromo-4,5-diethoxy-benzyl)ammonio]methyl]benzoate Formula: C19H22BrNO4 MolecularWeight: 408.28628

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)OCC

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)OCC

InChI

InChI=1S/C19H22BrNO4/c1-3-24-17-10-14(9-16(20)18(17)25-4-2)12-21-11-13-5-7-15(8-6-13)19(22)23/h5-10,21H,3-4,11-12H2,1-2H3,(H,22,23)