4-[[[3,5-bis(bromanyl)-2-methoxy-phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[3,5-bis(bromanyl)-2-methoxy-phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[(3,5-dibromo-2-methoxy-phenyl)methylammonio]methyl]benzoate CAS Name: 4-[[(3,5-dibromo-2-methoxyphenyl)methylammonio]methyl]benzoate IUPAC Name: 4-[[(3,5-dibromo-2-methoxyphenyl)methylazaniumyl]methyl]benzoate Traditional Name: 4-[[(3,5-dibromo-2-methoxy-benzyl)ammonio]methyl]benzoate Formula: C16H15Br2NO3 MolecularWeight: 429.1032

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)Br

Isomeric SMILES

COC1=C(C=C(C=C1C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)Br

InChI

InChI=1S/C16H15Br2NO3/c1-22-15-12(6-13(17)7-14(15)18)9-19-8-10-2-4-11(5-3-10)16(20)21/h2-7,19H,8-9H2,1H3,(H,20,21)