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Irbesartan Impurity 16

CAT: 1299-RM-I192016-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I192016-01Size:10 mg
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CAS Number
1346598-52-4
Synonyms
3- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2- (1- (2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) pentan-2-yl) -1,3-diazaspiro[4.4]non-1-en-4-one
Molecular Formula
C39H38N10O
Molecular Weight
662.79
Target Alternative Name
Irbesartan
Product Name Synonym
3- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2- (1- (2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) pentan-2-yl) -1,3-diazaspiro[4.4]non-1-en-4-one

Chemical Information

Irbesartan Dimer Impurity
CAS Number1346598-52-4
PubChem CID71749531
IUPAC Name3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pentan-2-yl]-1,3-diazaspiro[4.4]non-1-en-4-one
Molecular FormulaC39H38N10O
Molecular Weight662.8
XLogP7
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
CCCC(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC5(CCCC5)C(=O)N4CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8
InChI
InChI=1S/C39H38N10O/c1-2-9-30(24-26-14-18-28(19-15-26)31-10-3-5-12-33(31)35-41-45-46-42-35)37-40-39(22-7-8-23-39)38(50)49(37)25-27-16-20-29(21-17-27)32-11-4-6-13-34(32)36-43-47-48-44-36/h3-6,10-21,30H,2,7-9,22-25H2,1H3,(H,41,42,45,46)(H,43,44,47,48)
InChIKey
WRDCNWPENKTBFX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irbesartan Dimer Impurity
CAS: 1346598-52-4
CID: 71749531
Formula: C39H38N10O
MW: 662.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.8
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass662.32300587
Monoisotopic Mass662.32300587
Topological Polar Surface Area142 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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