[2,2-bis(fluoranyl)-2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl]-[5-chloranyl-3-oxidanylidene-4-[2-oxidanylidene-2-[(2-oxidanyl-1-phenyl-ethyl)amino]ethyl]-1H-pyrazin-2-ylidene]azanium chloride

Systemtic Name: [2,2-bis(fluoranyl)-2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl]-[5-chloranyl-3-oxidanylidene-4-[2-oxidanylidene-2-[(2-oxidanyl-1-phenyl-ethyl)amino]ethyl]-1H-pyrazin-2-ylidene]azanium chloride Openeye Name: [5-chloro-4-[2-[(2-hydroxy-1-phenyl-ethyl)amino]-2-oxo-ethyl]-3-oxo-1H-pyrazin-2-ylidene]-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]ammonium chloride CAS Name: [5-chloro-4-[2-[(2-hydroxy-1-phenylethyl)amino]-2-oxoethyl]-3-oxo-1H-pyrazin-2-ylidene]-[2,2-difluoro-2-(1-oxido-2-pyridin-1-iumyl)ethyl]ammonium chloride IUPAC Name: [5-chloro-4-[2-[(2-hydroxy-1-phenylethyl)amino]-2-oxoethyl]-3-oxo-1H-pyrazin-2-ylidene]-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]azanium chloride Traditional Name: [5-chloro-4-[2-[(2-hydroxy-1-phenyl-ethyl)amino]-2-keto-ethyl]-3-keto-1H-pyrazin-2-ylidene]-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]ammonium chloride Formula: C21H21Cl2F2N5O4 MolecularWeight: 516.325346

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CO)NC(=O)CN2C(=CNC(=[NH+]CC(C3=CC=CC=[N+]3[O-])(F)F)C2=O)Cl.[Cl-]

Isomeric SMILES

C1=CC=C(C=C1)C(CO)NC(=O)CN2C(=CNC(=[NH+]CC(C3=CC=CC=[N+]3[O-])(F)F)C2=O)Cl.[Cl-]

InChI

InChI=1S/C21H20ClF2N5O4.ClH/c22-17-10-25-19(26-13-21(23,24)16-8-4-5-9-29(16)33)20(32)28(17)11-18(31)27-15(12-30)14-6-2-1-3-7-14;/h1-10,15,30H,11-13H2,(H,25,26)(H,27,31);1H