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Irbesartan Impurity 31

CAT: 1299-RM-I192031-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I192031-01Size:10 mg
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CAS Number
1079997-01-5
Synonyms
3- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2- (1-hydroxypentan-2-yl) -1,3-diazaspiro[4.4]non-1-en-4-one
Molecular Formula
C26H30N6O2
Molecular Weight
458.56
Target Alternative Name
Irbesartan
Product Name Synonym
3- ((2'- (1H-tetrazol-5-yl) -[1,1'-biphenyl]-4-yl) methyl) -2- (1-hydroxypentan-2-yl) -1,3-diazaspiro[4.4]non-1-en-4-one

Chemical Information

2-[1-(Hydroxymethyl)butyl]-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CAS Number1079997-01-5
PubChem CID169441568
IUPAC Name2-(1-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Molecular FormulaC26H30N6O2
Molecular Weight458.6
XLogP3.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity731
SMILES
CCCC(CO)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C26H30N6O2/c1-2-7-20(17-33)24-27-26(14-5-6-15-26)25(34)32(24)16-18-10-12-19(13-11-18)21-8-3-4-9-22(21)23-28-30-31-29-23/h3-4,8-13,20,33H,2,5-7,14-17H2,1H3,(H,28,29,30,31)
InChIKey
CXSWOHAUIQNJAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[1-(Hydroxymethyl)butyl]-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CAS: 1079997-01-5
CID: 169441568
Formula: C26H30N6O2
MW: 458.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass458.24302422
Monoisotopic Mass458.24302422
Topological Polar Surface Area107 Ų
Heavy Atom Count34
Formal Charge0
Complexity731
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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