2-(azepan-1-ium-1-ylmethyl)-4-ethanoyl-phenolate

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-4-ethanoyl-phenolate Openeye Name: 4-acetyl-2-(azepan-1-ium-1-ylmethyl)phenolate CAS Name: 4-acetyl-2-(1-azepan-1-iumylmethyl)phenolate IUPAC Name: 4-acetyl-2-(azepan-1-ium-1-ylmethyl)phenolate Traditional Name: 4-acetyl-2-(azepan-1-ium-1-ylmethyl)phenolate Formula: C15H21NO2 MolecularWeight: 247.33274

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)[O-])C[NH+]2CCCCCC2

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)[O-])C[NH+]2CCCCCC2

InChI

InChI=1S/C15H21NO2/c1-12(17)13-6-7-15(18)14(10-13)11-16-8-4-2-3-5-9-16/h6-7,10,18H,2-5,8-9,11H2,1H3