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

Systemtic Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbonyl]benzoate Openeye Name: 2-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzoate CAS Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)-oxomethyl]benzoate IUPAC Name: 2-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzoate Traditional Name: 2-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzoate Formula: C14H18N2O3 MolecularWeight: 262.30432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18N2O3/c1-15-7-4-8-16(10-9-15)13(17)11-5-2-3-6-12(11)14(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,18,19)