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

Systemtic Name: 2-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 2-[4-(2-cyanoethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 2-[[4-(2-cyanoethyl)-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 2-[4-(2-cyanoethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 2-[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=C2C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCC#N)C(=O)C2=CC=CC=C2C(=O)[O-]

InChI

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