Quetiapine Dimer Impurity
PubChem CID
24740561
Structure
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
Chemical Structure Depiction
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)
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)
MFQIBYYFBRAARW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C30H24N4S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
945668-94-0
- Quetiapine Dimer Impurity
- 945668-94-0
- Quetiapine EP Impurity D
- TOS2P01TZT
- 11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
- Bis(dibenzothiazepinyl) piperazine
- 6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
- 1,4-Bis(dibenzo(b,f)(1,4)thiazepin-11-yl)piperazine
- 11,11-(Piperazine-1,4-diyl)bis(dibenzo(b,f)(1,4)thiazepine)
- Dibenzo(b,f)(1,4)thiazepine, 11,11'-(1,4-piperazinediyl)bis-
- 10-(4-{2-thia-9-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
- QuetiapineEPImpurityD
- UNII-TOS2P01TZT
- SCHEMBL8022151
- DTXSID60647132
- Quetiapine fumarate impurity D [EP]
- AKOS025295951
- Bis(dibenzothiazepinyl) piperazine [USP]
- QUETIAPINE FUMARATE IMPURITY D [EP IMPURITY]
- BIS(DIBENZOTHIAZEPINYL) PIPERAZINE [USP IMPURITY]
- 11,11'-Piperazine-1,4-diylbis(dibenzo[b,f][1,4]thiazepine)
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MFQIBYYFBRAARW-UHFFFAOYSA-N
- ChemIDplus1,4-Bis(dibenzo(b,f)(1,4)thiazepin-11-yl)piperazinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0945668940ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)https://comptox.epa.gov/dashboard/DTXSID60647132CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linking1,4-BIS(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/TOS2P01TZT
- Wikidata11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)https://www.wikidata.org/wiki/Q82559736
- PubChem
- PATENTSCOPE (WIPO)SID 391496651https://pubchem.ncbi.nlm.nih.gov/substance/391496651
CONTENTS