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Pimozide EP Impurity E

CAT: 1299-RM-P131605-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P131605-01Size:10 mg
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CAS Number
1083078-88-9
Synonyms
1- (4,4-bis (4-fluorophenyl) butyl) -4- (2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl) piperidine 1-oxide
Molecular Formula
C28H29F2N3O2
Molecular Weight
477.55
Target Alternative Name
Pimozide
Product Name Synonym
1- (4,4-bis (4-fluorophenyl) butyl) -4- (2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl) piperidine 1-oxide

Chemical Information

Pimozide N-oxide
CAS Number1083078-88-9
PubChem CID21673603
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]-1-oxidopiperidin-1-ium-4-yl]-1H-benzimidazol-2-one
Molecular FormulaC28H29F2N3O2
Molecular Weight477.5
XLogP5.7
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity678
SMILES
C1C[N+](CCC1N2C3=CC=CC=C3NC2=O)(CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)[O-]
InChI
InChI=1S/C28H29F2N3O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-33(35)18-15-24(16-19-33)32-27-6-2-1-5-26(27)31-28(32)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKey
SAVNBLOUWOJISO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pimozide N-oxide
CAS: 1083078-88-9
CID: 21673603
Formula: C28H29F2N3O2
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass477.22278350
Monoisotopic Mass477.22278350
Topological Polar Surface Area50.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-P01944-01Pimozide Impurity A
AR-P31675-01Pimozide Impurity 2 (N-Nitroso-Pimozide)
AR-P01946-01Pimozide Impurity C
AR-P31673-01Pimozide Impurity 3
AR-P01947-01Pimozide Impurity D
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AR-P01945-01Pimozide Impurity B
AR-P01948-01Pimozide Impurity E
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