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Salmeterol EP Impurity E; Salmeterol USP Rc B

CAT: 1299-RM-S011205-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S011205-01Size:10 mg
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CAS Number
108928-81-0
Synonyms
1-[4-Hydroxy-3- (hydroxymethyl) phenyl]-2-[[6- (1-methyl-3-phenylpropoxy) hexyl] amino]ethanol
Molecular Formula
C25H37NO4
Molecular Weight
415.57
Target Alternative Name
Salmeterol
Product Name Synonym
1-[4-Hydroxy-3- (hydroxymethyl) phenyl]-2-[[6- (1-methyl-3-phenylpropoxy) hexyl] amino]ethanol

Chemical Information

4-(1-Hydroxy-2-((6-((4-phenylbutan-2-yl)oxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol
CAS Number108928-81-0
PubChem CID53441395
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutan-2-yloxy)hexylamino]ethyl]phenol
Molecular FormulaC25H37NO4
Molecular Weight415.6
XLogP4
Topological Polar Surface Area82
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Heavy Atom Count30
Formal Charge0
Complexity416
SMILES
CC(CCC1=CC=CC=C1)OCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C25H37NO4/c1-20(11-12-21-9-5-4-6-10-21)30-16-8-3-2-7-15-26-18-25(29)22-13-14-24(28)23(17-22)19-27/h4-6,9-10,13-14,17,20,25-29H,2-3,7-8,11-12,15-16,18-19H2,1H3
InChIKey
QHJWMYXXRZALKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(1-Hydroxy-2-((6-((4-phenylbutan-2-yl)oxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol
CAS: 108928-81-0
CID: 53441395
Formula: C25H37NO4
MW: 415.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.6
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Exact Mass415.27225866
Monoisotopic Mass415.27225866
Topological Polar Surface Area82 Ų
Heavy Atom Count30
Formal Charge0
Complexity416
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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