2-chloranyl-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate

Systemtic Name: 2-chloranyl-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Openeye Name: 2-chloro-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate CAS Name: 2-chloro-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate IUPAC Name: 2-chloro-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Traditional Name: 2-chloro-6-(4-methyl-1,4-diazepan-4-ium-1-yl)benzoate Formula: C13H17ClN2O2 MolecularWeight: 268.73928

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17ClN2O2/c1-15-6-3-7-16(9-8-15)11-5-2-4-10(14)12(11)13(17)18/h2,4-5H,3,6-9H2,1H3,(H,17,18)