chempirical

Salmeterol

C25H37NO4CAS 89365-50-4415.57 g/mol

Open in Covalent MOL file
HOHOHNOHO
AlcoholEtherPhenolSecondary amine

Properties

Molecular formula
C25H37NO4
Molar mass
415.57 g/mol
Exact mass
415.2723 Da
Melting point
75.5–76.5 °C
logP
4.11Crippen estimate
Polar surface area
82.0 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
16

Identifiers

CAS number
89365-50-4
SMILES
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey
GIIZNNXWQWCKIB-UHFFFAOYSA-N
InChI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-
  • 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)-
  • 4-Hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol
  • GR 33343X
  • 2-Hydroxymethyl-4-[1-hydroxy-2-[6-(4-phenyl-butoxy)-hexylamino]-ethyl]-phenol
  • 2-(Hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

Work with Salmeterol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vilanterol503068-34-672 % similar Salmeterol xinafoate94749-08-370 % similar Vilanterol trifenatate503070-58-465 % similar Salbutamol18559-94-948 % similar (-)-Salbutamol34391-04-348 % similar α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-848 % similar Levalbuterol hydrochloride50293-90-846 % similar Salbutamol sulfate51022-70-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(15R)-Bimatoprost1163135-92-9 Bimatoprost155206-00-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook