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Quetiapine Dimer Impurity

PubChem CID
24740561
Structure
Quetiapine Dimer Impurity_small.png
Quetiapine Dimer Impurity_3D_Structure.png
Molecular Formula
Synonyms
  • Quetiapine Dimer Impurity
  • 945668-94-0
  • Quetiapine EP Impurity D
  • TOS2P01TZT
  • 11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
Molecular Weight
504.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-03-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Quetiapine Dimer Impurity.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MFQIBYYFBRAARW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CN(CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)C5=NC6=CC=CC=C6SC7=CC=CC=C75
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H24N4S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

945668-94-0

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
504.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
504.14423913 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
504.14423913 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
81.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
769
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 ChemIDplus

8.2 EPA DSSTox Classification

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
    https://comptox.epa.gov/dashboard/DTXSID60647132
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    1,4-BIS(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZINE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TOS2P01TZT
  4. Wikidata
    11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
    https://www.wikidata.org/wiki/Q82559736
  5. PubChem
  6. PATENTSCOPE (WIPO)
CONTENTS