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

Systemtic Name: 4-[[(5-bromanyl-3-methoxy-2-phenylmethoxy-phenyl)methylazaniumyl]methyl]benzoate Openeye Name: 4-[[(2-benzyloxy-5-bromo-3-methoxy-phenyl)methylammonio]methyl]benzoate CAS Name: 4-[[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylammonio]methyl]benzoate IUPAC Name: 4-[[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylazaniumyl]methyl]benzoate Traditional Name: 4-[[(2-benzoxy-5-bromo-3-methoxy-benzyl)ammonio]methyl]benzoate Formula: C23H22BrNO4 MolecularWeight: 456.32908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)Br)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])OCC3=CC=CC=C3

Isomeric SMILES

COC1=C(C(=CC(=C1)Br)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])OCC3=CC=CC=C3

InChI

InChI=1S/C23H22BrNO4/c1-28-21-12-20(24)11-19(22(21)29-15-17-5-3-2-4-6-17)14-25-13-16-7-9-18(10-8-16)23(26)27/h2-12,25H,13-15H2,1H3,(H,26,27)