diethyl 2-butyl-2-(2-pyridin-1-ium-2-ylethyl)propanedioate; 3,5-dinitrophenolate

Systemtic Name: diethyl 2-butyl-2-(2-pyridin-1-ium-2-ylethyl)propanedioate; 3,5-dinitrophenolate Openeye Name: diethyl 2-butyl-2-(2-pyridin-1-ium-2-ylethyl)propanedioate; 3,5-dinitrophenolate CAS Name: 2-butyl-2-[2-(2-pyridin-1-iumyl)ethyl]propanedioic acid diethyl ester; 3,5-dinitrophenolate IUPAC Name: diethyl 2-butyl-2-(2-pyridin-1-ium-2-ylethyl)propanedioate; 3,5-dinitrophenolate Traditional Name: 2-butyl-2-(2-pyridin-1-ium-2-ylethyl)malonic acid diethyl ester; 3,5-dinitrophenolate Formula: C24H31N3O9 MolecularWeight: 505.51764

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCC1=CC=CC=[NH+]1)(C(=O)OCC)C(=O)OCC.C1=C(C=C(C=C1[N+](=O)[O-])[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCC(CCC1=CC=CC=[NH+]1)(C(=O)OCC)C(=O)OCC.C1=C(C=C(C=C1[N+](=O)[O-])[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H27NO4.C6H4N2O5/c1-4-7-12-18(16(20)22-5-2,17(21)23-6-3)13-11-15-10-8-9-14-19-15;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h8-10,14H,4-7,11-13H2,1-3H3;1-3,9H