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Umeclidinium Bromide Impurity 19

CAT: 1596-AR-U01219-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-U01219-01Size:10 Units
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CAS Number
2253743-38-1
Synonyms
4- ([1,1'-biphenyl]-3-yl (hydroxy) (phenyl) methyl) -1- (2- (benzyloxy) ethyl) quinuclidin-1-ium bromide
Molecular Formula
C35H38NO2 Br
Molecular Weight
504.69 79.90
API Name
Umeclidinium bromide

Chemical Information

Umeclidinium Bromide Impurity 5
CAS Number2253743-38-1
PubChem CID172866584
IUPAC Namephenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(3-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(=C4)C5=CC=CC=C5)O)CCOCC6=CC=CC=C6.[Br-]
InChI
InChI=1S/C35H38NO2.BrH/c37-35(32-16-8-3-9-17-32,33-18-10-15-31(27-33)30-13-6-2-7-14-30)34-19-22-36(23-20-34,24-21-34)25-26-38-28-29-11-4-1-5-12-29;/h1-18,27,37H,19-26,28H2;1H/q+1;/p-1
InChIKey
OZHKLRNTJKEHBO-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Umeclidinium Bromide Impurity 5
CAS: 2253743-38-1
CID: 172866584
Formula: C35H38BrNO2
MW: 584.6
Interactive 3D Structure
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View on PubChemRaw 3D data
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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