8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate CAS Name: 8-(1-azepan-1-iumylmethyl)-4H-1,3-benzodioxin-6-carboxylate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxin-6-carboxylate Formula: C16H21NO4 MolecularWeight: 291.34224

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC(=CC3=C2OCOC3)C(=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC(=CC3=C2OCOC3)C(=O)[O-]

InChI

InChI=1S/C16H21NO4/c18-16(19)12-7-13(9-17-5-3-1-2-4-6-17)15-14(8-12)10-20-11-21-15/h7-8H,1-6,9-11H2,(H,18,19)