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Albuterol Dimer Ether

CAT: 0024-sc-479857Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-479857Size:100 mg
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CAS Number
147663-30-7

Chemical Information

Sabutamol dimer
CAS Number147663-30-7
PubChem CID71587522
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxymethyl]phenol
Molecular FormulaC26H40N2O5
Molecular Weight460.6
XLogP1.8
Topological Polar Surface Area114
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity514
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)COCC2=C(C=CC(=C2)C(CNC(C)(C)C)O)O)O
InChI
InChI=1S/C26H40N2O5/c1-25(2,3)27-13-23(31)17-7-9-21(29)19(11-17)15-33-16-20-12-18(8-10-22(20)30)24(32)14-28-26(4,5)6/h7-12,23-24,27-32H,13-16H2,1-6H3
InChIKey
DOEYIHXSVMYOHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sabutamol dimer
CAS: 147663-30-7
CID: 71587522
Formula: C26H40N2O5
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP31.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass460.29372238
Monoisotopic Mass460.29372238
Topological Polar Surface Area114 Ų
Heavy Atom Count33
Formal Charge0
Complexity514
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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