(E)-but-2-enedioic acid; 1-methyl-1-(pyridin-4-ylamino)pyrrol-1-ium-2-carbaldehyde

Systemtic Name: (E)-but-2-enedioic acid; 1-methyl-1-(pyridin-4-ylamino)pyrrol-1-ium-2-carbaldehyde Openeye Name: fumaric acid; 1-methyl-1-(4-pyridylamino)pyrrol-1-ium-2-carbaldehyde CAS Name: (E)-2-butenedioic acid; 1-methyl-1-(pyridin-4-ylamino)-2-pyrrol-1-iumcarboxaldehyde IUPAC Name: (E)-but-2-enedioic acid; 1-methyl-1-(pyridin-4-ylamino)pyrrol-1-ium-2-carbaldehyde Traditional Name: fumaric acid; 1-methyl-1-(4-pyridylamino)pyrrol-1-ium-2-carbaldehyde Formula: C15H16N3O5+ MolecularWeight: 318.30464

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C=CC=C1C=O)NC2=CC=NC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C[N+]1(C=CC=C1C=O)NC2=CC=NC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C11H12N3O.C4H4O4/c1-14(8-2-3-11(14)9-15)13-10-4-6-12-7-5-10;5-3(6)1-2-4(7)8/h2-9H,1H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+