4-[[[3-bromanyl-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[3-bromanyl-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[3-bromo-5-ethoxy-4-(p-tolylmethoxy)phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[3-bromo-5-ethoxy-4-(4-methylbenzyl)oxy-benzyl]ammonio]methyl]benzoate Formula: C25H26BrNO4 MolecularWeight: 484.38224

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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)OCC3=CC=C(C=C3)C

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)OCC3=CC=C(C=C3)C

InChI

InChI=1S/C25H26BrNO4/c1-3-30-23-13-20(15-27-14-18-8-10-21(11-9-18)25(28)29)12-22(26)24(23)31-16-19-6-4-17(2)5-7-19/h4-13,27H,3,14-16H2,1-2H3,(H,28,29)