(E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-(2-piperidin-1-ylquinolin-3-yl)but-3-enoate

Systemtic Name: (E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-(2-piperidin-1-ylquinolin-3-yl)but-3-enoate Openeye Name: (E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-[2-(1-piperidyl)-3-quinolyl]but-3-enoate CAS Name: (E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-[2-(1-piperidinyl)-3-quinolinyl]-3-butenoate IUPAC Name: (E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-(2-piperidin-1-ylquinolin-3-yl)but-3-enoate Traditional Name: (E)-3-(1,3-benzoxazol-3-ium-2-yl)-4-(2-piperidino-3-quinolyl)but-3-enoate Formula: C25H23N3O3 MolecularWeight: 413.46842

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=NC3=CC=CC=C3C=C2C=C(CC(=O)[O-])C4=[NH+]C5=CC=CC=C5O4

Isomeric SMILES

C1CCN(CC1)C2=NC3=CC=CC=C3C=C2/C=C(\CC(=O)[O-])/C4=[NH+]C5=CC=CC=C5O4

InChI

InChI=1S/C25H23N3O3/c29-23(30)16-19(25-27-21-10-4-5-11-22(21)31-25)15-18-14-17-8-2-3-9-20(17)26-24(18)28-12-6-1-7-13-28/h2-5,8-11,14-15H,1,6-7,12-13,16H2,(H,29,30)/b19-15+