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Quetiapine EP Impurity C

CAT: 1596-AR-Q01040-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-Q01040-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1798840-31-9
Synonyms
Di (2- (4- (dibenzo[b, f][1,4]thiazepin-11-yl) piperazin-1-yl) ) -2-propoxyethyl Propionate
Molecular Formula
C40H42N6O3S2
Molecular Weight
718.95
API Name
Quetiapine

Chemical Information

Quetiapine EP Impurity C
CAS Number1798840-31-9
PubChem CID125321468
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)acetate
Molecular FormulaC40H42N6O3S2
Molecular Weight718.9
XLogP5.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1210
SMILES
C1CN(CCN1CCOCCOC(=O)CN2CCN(CC2)C3=NC4=CC=CC=C4SC5=CC=CC=C53)C6=NC7=CC=CC=C7SC8=CC=CC=C86
InChI
InChI=1S/C40H42N6O3S2/c47-38(29-44-19-23-46(24-20-44)40-31-10-2-6-14-35(31)51-37-16-8-4-12-33(37)42-40)49-28-27-48-26-25-43-17-21-45(22-18-43)39-30-9-1-5-13-34(30)50-36-15-7-3-11-32(36)41-39/h1-16H,17-29H2
InChIKey
DHHVVVZKNWCEEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quetiapine EP Impurity C
CAS: 1798840-31-9
CID: 125321468
Formula: C40H42N6O3S2
MW: 718.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight718.9
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass718.27598157
Monoisotopic Mass718.27598157
Topological Polar Surface Area124 Ų
Heavy Atom Count51
Formal Charge0
Complexity1210
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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