3-chloranyl-4-[4-(4-pyridin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one

Systemtic Name: 3-chloranyl-4-[4-(4-pyridin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one Openeye Name: 3-chloro-4-[4-[4-(2-pyridyl)pyridin-1-ium-1-yl]butyl]-1,4-benzoxazepin-5-one CAS Name: 3-chloro-4-[4-[4-(2-pyridinyl)-1-pyridin-1-iumyl]butyl]-1,4-benzoxazepin-5-one IUPAC Name: 3-chloro-4-[4-(4-pyridin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one Traditional Name: 3-chloro-4-[4-[4-(2-pyridyl)pyridin-1-ium-1-yl]butyl]-1,4-benzoxazepin-5-one Formula: C23H21ClN3O2+ MolecularWeight: 406.88474

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C(=CO2)Cl)CCCC[N+]3=CC=C(C=C3)C4=CC=CC=N4

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=CO2)Cl)CCCC[N+]3=CC=C(C=C3)C4=CC=CC=N4

InChI

InChI=1S/C23H21ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-12,15-17H,5-6,13-14H2/q+1