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

Systemtic Name: 2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]benzoate Openeye Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)benzoate CAS Name: 2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]benzoate IUPAC Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)benzoate Traditional Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)benzoate Formula: C19H22N2O2 MolecularWeight: 310.39018

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=CC=CC=C2C(=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C2=CC=CC=C2C(=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C19H22N2O2/c22-19(23)17-9-4-5-10-18(17)21-12-6-11-20(13-14-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,22,23)