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Molecule
Salmeterol
CAS: 89365-50-4 · C25H37NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89365-50-4
- Molecular Formula
- C25H37NO4
- Molecular Mass
- 415.57 g/mol
Identifiers
CAS Registry Number
89365-50-4
SMILES
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChI Key
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
Names and Synonyms
- Salmeterol Synonym
- 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- Synonym
- 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)- Synonym
- 4-Hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol Synonym
- Salmeterol Synonym
- GR 33343X Synonym
- 2-Hydroxymethyl-4-[1-hydroxy-2-[6-(4-phenyl-butoxy)-hexylamino]-ethyl]-phenol Synonym
- 2-(Hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.57 g/mol | CAS Common Chemistry |
| 415.57400000000007 g/mol | RDKit | |
| 415.574 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5-76.5 °C | CAS Common Chemistry |
| Name | Salmeterol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.95 Ų | RDKit |
| LogP | 4.107400000000005 | RDKit |
| 4.1074 | RDKit | |
| Molar Refractivity | 120.52610000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 415.272258664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 415.57 g/mol. Edit any field — others recompute live.
