3-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 3-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 3-[4-(2-cyanoethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 3-[[4-(2-cyanoethyl)-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 3-[4-(2-cyanoethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-[4-(2-cyanoethyl)piperazin-4-ium-1-carbonyl]benzoate Formula: C15H17N3O3 MolecularWeight: 287.31378

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC#N)C(=O)C2=CC(=CC=C2)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCC#N)C(=O)C2=CC(=CC=C2)C(=O)[O-]

InChI

InChI=1S/C15H17N3O3/c16-5-2-6-17-7-9-18(10-8-17)14(19)12-3-1-4-13(11-12)15(20)21/h1,3-4,11H,2,6-10H2,(H,20,21)