2-[[3-(azepan-1-ium-1-yl)propanoylamino]carbamoyl]benzoate

Systemtic Name: 2-[[3-(azepan-1-ium-1-yl)propanoylamino]carbamoyl]benzoate Openeye Name: 2-[[3-(azepan-1-ium-1-yl)propanoylamino]carbamoyl]benzoate CAS Name: 2-[[[3-(1-azepan-1-iumyl)-1-oxopropyl]hydrazo]-oxomethyl]benzoate IUPAC Name: 2-[[3-(azepan-1-ium-1-yl)propanoylamino]carbamoyl]benzoate Traditional Name: 2-[[3-(azepan-1-ium-1-yl)propanoylamino]carbamoyl]benzoate Formula: C17H23N3O4 MolecularWeight: 333.38222

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCC(=O)NNC(=O)C2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CCC(=O)NNC(=O)C2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/C17H23N3O4/c21-15(9-12-20-10-5-1-2-6-11-20)18-19-16(22)13-7-3-4-8-14(13)17(23)24/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,21)(H,19,22)(H,23,24)