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Irbesartan Impurity 21

CAT: 1299-RM-I192021-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I192021-01Size:10 mg
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CAS Number
2045222-12-4
Synonyms
1- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one
Molecular Formula
C25H28N6O
Molecular Weight
428.53
Target Alternative Name
Irbesartan
Product Name Synonym
1- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one

Chemical Information

1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one
CAS Number2045222-12-4
PubChem CID175673148
IUPAC Name2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-2-en-4-one
Molecular FormulaC25H28N6O
Molecular Weight428.5
XLogP4.1
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
CCCCC1=NC(=O)C2(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CCCC2
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-24(32)25(15-6-7-16-25)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
InChIKey
MXRWOGHJEDNDKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-2-en-4-one
CAS: 2045222-12-4
CID: 175673148
Formula: C25H28N6O
MW: 428.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass428.23245954
Monoisotopic Mass428.23245954
Topological Polar Surface Area87.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
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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