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1083078-88-9 molecular structure
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1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate

ChemBase ID: 176729
Molecular Formular: C28H29F2N3O2
Molecular Mass: 477.5455664
Monoisotopic Mass: 477.22278362
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(CCC[N+]1(CCC(CC1)n1c2c([nH]c1=O)cccc2)[O-])c1ccc(cc1)F)F
Canonical SMILES:
Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N+]1([O-])CCC(CC1)n1c(=O)[nH]c2c1cccc2
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

Cite this record

CBID:176729 http://www.chembase.cn/molecule-176729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate
IUPAC Traditional name
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate
Synonyms
1-[1-[4,4-Bis(4-fluorophenyl)butyl]-1-oxido-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
Pimozide N-Oxide
CAS Number
1083078-88-9
PubChem SID
164232639
PubChem CID
21673603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P447810 external link Add to cart
PubChem 21673603 external link
Data Source Data ID Price
TRC
P447810 external link Add to cart Please log in.
Data Source Data ID
PubChem 21673603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.898428  H Acceptors
H Donor LogD (pH = 5.5) 4.7010417 
LogD (pH = 7.4) 4.701333  Log P 4.7013383 
Molar Refractivity 134.2527 cm3 Polarizability 49.696632 Å3
Polar Surface Area 59.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P447810 external link
Pimozide N-Oxide is an impurity of Pimozide (P447800) with hERG inhibitory activity. Pimozide impurity E.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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