2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate

Systemtic Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Openeye Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate CAS Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate IUPAC Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Traditional Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Formula: C13H18N2O2 MolecularWeight: 234.29422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)C2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/C13H18N2O2/c1-14-7-4-8-15(10-9-14)12-6-3-2-5-11(12)13(16)17/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)