(E)-4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)but-2-enoate

Systemtic Name: (E)-4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)but-2-enoate Openeye Name: (E)-4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)but-2-enoate CAS Name: (E)-4-oxo-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-butenoate IUPAC Name: (E)-4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)but-2-enoate Traditional Name: (E)-4-keto-4-(4-pyridin-1-ium-2-ylpiperazino)but-2-enoate Formula: C13H15N3O3 MolecularWeight: 261.2765

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)C=CC(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)/C=C/C(=O)[O-]

InChI

InChI=1S/C13H15N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-6H,7-10H2,(H,18,19)/b5-4+