4-[[[5-[4-[(1R)-1-oxidanylethyl]phenyl]furan-2-yl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[5-[4-[(1R)-1-oxidanylethyl]phenyl]furan-2-yl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[5-[4-[(1R)-1-hydroxyethyl]phenyl]-2-furyl]methylammonio]methyl]benzoate CAS Name: 4-[[[5-[4-[(1R)-1-hydroxyethyl]phenyl]-2-furanyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[5-[4-[(1R)-1-hydroxyethyl]phenyl]-2-furyl]methylammonio]methyl]benzoate Formula: C21H21NO4 MolecularWeight: 351.39574

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)C2=CC=C(O2)C[NH2+]CC3=CC=C(C=C3)C(=O)[O-])O

Isomeric SMILES

C[C@H](C1=CC=C(C=C1)C2=CC=C(O2)C[NH2+]CC3=CC=C(C=C3)C(=O)[O-])O

InChI

InChI=1S/C21H21NO4/c1-14(23)16-6-8-17(9-7-16)20-11-10-19(26-20)13-22-12-15-2-4-18(5-3-15)21(24)25/h2-11,14,22-23H,12-13H2,1H3,(H,24,25)/t14-/m1/s1