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Umeclidinium Bromide Impurity 7

CAT: 1299-RM-U130507-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-U130507-01Size:10 mg
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CAS Number
2253743-36-9
Synonyms
4- ([1,1'-biphenyl]-2-yl (hydroxy) (phenyl) methyl) -1- (2- (benzyloxy) ethyl) quinuclidin-1-ium bromide
Molecular Formula
C35H38BrNO2
Molecular Weight
584.6
Target Alternative Name
Umeclidinium Bromide
Product Name Synonym
4- ([1,1'-biphenyl]-2-yl (hydroxy) (phenyl) methyl) -1- (2- (benzyloxy) ethyl) quinuclidin-1-ium bromide

Chemical Information

Umeclidinium Bromide Impurity 7
CAS Number2253743-36-9
PubChem CID175673969
IUPAC Namephenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(2-phenylphenyl)methanol bromide
Molecular FormulaC35H38BrNO2
Molecular Weight584.6
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity710
SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4C5=CC=CC=C5)O)CCOCC6=CC=CC=C6.[Br-]
InChI
InChI=1S/C35H38NO2.BrH/c37-35(31-16-8-3-9-17-31,33-19-11-10-18-32(33)30-14-6-2-7-15-30)34-20-23-36(24-21-34,25-22-34)26-27-38-28-29-12-4-1-5-13-29;/h1-19,37H,20-28H2;1H/q+1;/p-1
InChIKey
LDSYHZFDZOYDIG-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Umeclidinium Bromide Impurity 7
CAS: 2253743-36-9
CID: 175673969
Formula: C35H38BrNO2
MW: 584.6
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight584.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass583.20859
Monoisotopic Mass583.20859
Topological Polar Surface Area29.5 Ų
Heavy Atom Count39
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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