2-oxidanyl-2-oxidanylidene-ethanoate; [4-(3-phenylpropyl)piperazin-4-ium-1-yl]-pyridin-4-yl-methanone

Systemtic Name: 2-oxidanyl-2-oxidanylidene-ethanoate; [4-(3-phenylpropyl)piperazin-4-ium-1-yl]-pyridin-4-yl-methanone Openeye Name: 2-hydroxy-2-oxo-acetate; [4-(3-phenylpropyl)piperazin-4-ium-1-yl]-(4-pyridyl)methanone CAS Name: 2-hydroxy-2-oxoacetate; [4-(3-phenylpropyl)-1-piperazin-4-iumyl]-pyridin-4-ylmethanone IUPAC Name: 2-hydroxy-2-oxoacetate; [4-(3-phenylpropyl)piperazin-4-ium-1-yl]-pyridin-4-ylmethanone Traditional Name: [4-(3-phenylpropyl)piperazin-4-ium-1-yl]-(4-pyridyl)methanone binoxalate Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCC2=CC=CC=C2)C(=O)C3=CC=NC=C3.C(=O)(C(=O)[O-])O

Isomeric SMILES

C1CN(CC[NH+]1CCCC2=CC=CC=C2)C(=O)C3=CC=NC=C3.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C19H23N3O.C2H2O4/c23-19(18-8-10-20-11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-3,5-6,8-11H,4,7,12-16H2;(H,3,4)(H,5,6)