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Iloperidone Dimer Impurity

CAT: 1596-AR-I01252-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01252-04Size:100 Units
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CAS Number
1375651-23-2
Synonyms
1- (4- (3- (4- (6- (4- (6-fluorobenzo[d]isoxazol-3-yl) piperidin-1-yl) benzo[d]isoxazol-3-yl) piperidin-1-yl) propoxy) -3-methoxyphenyl) ethanone
Molecular Formula
C36H39FN4O5
Molecular Weight
626.73
API Name
Iloperidone

Chemical Information

Iloperidone Dimer Impurity
CAS Number1375651-23-2
PubChem CID69281430
IUPAC Name1-[4-[3-[4-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
Molecular FormulaC36H39FN4O5
Molecular Weight626.7
XLogP6.3
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity993
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)N5CCC(CC5)C6=NOC7=C6C=CC(=C7)F)OC
InChI
InChI=1S/C36H39FN4O5/c1-23(42)26-4-9-31(34(20-26)43-2)44-19-3-14-40-15-10-24(11-16-40)35-30-8-6-28(22-33(30)46-39-35)41-17-12-25(13-18-41)36-29-7-5-27(37)21-32(29)45-38-36/h4-9,20-22,24-25H,3,10-19H2,1-2H3
InChIKey
RUNPLXZHXLMWFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iloperidone Dimer Impurity
CAS: 1375651-23-2
CID: 69281430
Formula: C36H39FN4O5
MW: 626.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.7
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass626.29044852
Monoisotopic Mass626.29044852
Topological Polar Surface Area94.1 Ų
Heavy Atom Count46
Formal Charge0
Complexity993
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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