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Irbesartan Impurity 6

CAT: 1596-AR-I01692-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01692-01Size:10 Units
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CAS Number
138401-24-8
Synonyms
4'- ((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl) methyl) -[1,1'-biphenyl]-2-carbonitrile; 2-Butyl-3-[[2'- (cyano) biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one; Irbesartan Cyano Impurity
Molecular Formula
C25H27N3O
Molecular Weight
385.51
API Name
Irbesartan

Chemical Information

4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile
CAS Number138401-24-8
PubChem CID9843116
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile
Molecular FormulaC25H27N3O
Molecular Weight385.5
XLogP4.7
Topological Polar Surface Area56.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity661
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N
InChI
InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
InChIKey
KWEQEHOPDHARIA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile
CAS: 138401-24-8
CID: 9843116
Formula: C25H27N3O
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass385.215412493
Monoisotopic Mass385.215412493
Topological Polar Surface Area56.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity661
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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