(E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; 2-piperazin-4-ium-1-ylquinoline

Systemtic Name: (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; 2-piperazin-4-ium-1-ylquinoline Openeye Name: (E)-4-hydroxy-4-oxo-but-2-enoate; 2-piperazin-4-ium-1-ylquinoline CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; 2-(1-piperazin-4-iumyl)quinoline IUPAC Name: (E)-4-hydroxy-4-oxobut-2-enoate; 2-piperazin-4-ium-1-ylquinoline Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; 2-piperazin-4-ium-1-ylquinoline Formula: C17H19N3O4 MolecularWeight: 329.35046

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C2=NC3=CC=CC=C3C=C2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CN(CC[NH2+]1)C2=NC3=CC=CC=C3C=C2.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+