(E)-but-2-enedioic acid; N-methyl-1-(5-nitropyridin-3-yl)pyrrolidin-1-ium-1-amine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-1-(5-nitropyridin-3-yl)pyrrolidin-1-ium-1-amine Openeye Name: fumaric acid; N-methyl-1-(5-nitro-3-pyridyl)pyrrolidin-1-ium-1-amine CAS Name: (E)-2-butenedioic acid; N-methyl-1-(5-nitro-3-pyridinyl)-1-pyrrolidin-1-iumamine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-1-(5-nitropyridin-3-yl)pyrrolidin-1-ium-1-amine Traditional Name: fumaric acid; methyl-[1-(5-nitro-3-pyridyl)pyrrolidin-1-ium-1-yl]amine Formula: C14H19N4O6+ MolecularWeight: 339.32386

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Descriptors Computed from Structure

Canonical SMILES:

CN[N+]1(CCCC1)C2=CN=CC(=C2)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN[N+]1(CCCC1)C2=CN=CC(=C2)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C10H15N4O2.C4H4O4/c1-11-14(4-2-3-5-14)10-6-9(13(15)16)7-12-8-10;5-3(6)1-2-4(7)8/h6-8,11H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+