2-[4-[[(2R)-2-(5-propyl-1,2-oxazol-3-yl)azepan-1-ium-1-yl]methyl]phenoxy]ethanoate

Systemtic Name: 2-[4-[[(2R)-2-(5-propyl-1,2-oxazol-3-yl)azepan-1-ium-1-yl]methyl]phenoxy]ethanoate Openeye Name: 2-[4-[[(2R)-2-(5-propylisoxazol-3-yl)azepan-1-ium-1-yl]methyl]phenoxy]acetate CAS Name: 2-[4-[[(2R)-2-(5-propyl-3-isoxazolyl)-1-azepan-1-iumyl]methyl]phenoxy]acetate IUPAC Name: 2-[4-[[(2R)-2-(5-propyl-1,2-oxazol-3-yl)azepan-1-ium-1-yl]methyl]phenoxy]acetate Traditional Name: 2-[4-[[(2R)-2-(5-propylisoxazol-3-yl)azepan-1-ium-1-yl]methyl]phenoxy]acetate Formula: C21H28N2O4 MolecularWeight: 372.45802

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NO1)C2CCCCC[NH+]2CC3=CC=C(C=C3)OCC(=O)[O-]

Isomeric SMILES

CCCC1=CC(=NO1)[C@H]2CCCCC[NH+]2CC3=CC=C(C=C3)OCC(=O)[O-]

InChI

InChI=1S/C21H28N2O4/c1-2-6-18-13-19(22-27-18)20-7-4-3-5-12-23(20)14-16-8-10-17(11-9-16)26-15-21(24)25/h8-11,13,20H,2-7,12,14-15H2,1H3,(H,24,25)/t20-/m1/s1