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

Systemtic Name: 4-[[[5-bromanyl-2-[(4-methylphenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[5-bromo-2-(p-tolylmethoxy)phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[5-bromo-2-(4-methylbenzyl)oxy-benzyl]ammonio]methyl]benzoate Formula: C23H22BrNO3 MolecularWeight: 440.32968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)C[NH2+]CC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)C[NH2+]CC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C23H22BrNO3/c1-16-2-4-18(5-3-16)15-28-22-11-10-21(24)12-20(22)14-25-13-17-6-8-19(9-7-17)23(26)27/h2-12,25H,13-15H2,1H3,(H,26,27)