4-[2-(4-pyridin-2-ylpyridin-1-ium-1-yl)ethyl]-1,4-benzoxazepin-5-one iodide

Systemtic Name: 4-[2-(4-pyridin-2-ylpyridin-1-ium-1-yl)ethyl]-1,4-benzoxazepin-5-one iodide Openeye Name: 4-[2-[4-(2-pyridyl)pyridin-1-ium-1-yl]ethyl]-1,4-benzoxazepin-5-one iodide CAS Name: 4-[2-[4-(2-pyridinyl)-1-pyridin-1-iumyl]ethyl]-1,4-benzoxazepin-5-one iodide IUPAC Name: 4-[2-(4-pyridin-2-ylpyridin-1-ium-1-yl)ethyl]-1,4-benzoxazepin-5-one iodide Traditional Name: 4-[2-[4-(2-pyridyl)pyridin-1-ium-1-yl]ethyl]-1,4-benzoxazepin-5-one iodide Formula: C21H18IN3O2 MolecularWeight: 471.29099

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C=CO2)CC[N+]3=CC=C(C=C3)C4=CC=CC=N4.[I-]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C=CO2)CC[N+]3=CC=C(C=C3)C4=CC=CC=N4.[I-]

InChI

InChI=1S/C21H18N3O2.HI/c25-21-18-5-1-2-7-20(18)26-16-15-24(21)14-13-23-11-8-17(9-12-23)19-6-3-4-10-22-19;/h1-12,15-16H,13-14H2;1H/q+1;/p-1