2-[4-(azepan-1-ium-1-ylmethyl)phenyl]ethanoate

Systemtic Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]ethanoate Openeye Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]acetate CAS Name: 2-[4-(1-azepan-1-iumylmethyl)phenyl]acetate IUPAC Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]acetate Traditional Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]acetate Formula: C15H21NO2 MolecularWeight: 247.33274

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC=C(C=C2)CC(=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=C(C=C2)CC(=O)[O-]

InChI

InChI=1S/C15H21NO2/c17-15(18)11-13-5-7-14(8-6-13)12-16-9-3-1-2-4-10-16/h5-8H,1-4,9-12H2,(H,17,18)