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Molecule
Salmeterol Xinafoate
CAS: 94749-08-3 · C36H45NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94749-08-3
- Molecular Formula
- C36H45NO7
- Molecular Mass
- 603.76 g/mol
Identifiers
CAS Registry Number
94749-08-3
SMILES
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChI Key
XTZNCVSCVHTPAI-UHFFFAOYSA-N
InChI
InChI=1S/C25H37NO4.C11H8O3/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;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)
Names and Synonyms
- Salmeterol Xinafoate Common Name
- 2-Naphthalenecarboxylic acid, 1-hydroxy-, compd. with (±)-4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 1-hydroxy-, compd. with 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol (1:1) Synonym
- 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)-, 1-hydroxy-2-naphthalenecarboxylate (salt) Synonym
- 1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, 1-hydroxy-2-naphthalenecarboxylate (salt) Synonym
- GR 33343G Synonym
- Salmeterol xinafoate Synonym
- SN 408 Synonym
- Salmeterol hydroxynaphthoate Synonym
- Siduomi Synonym
- Serevent Synonym
- GR 3343G Synonym
- Salmetedur Synonym
- Arial Synonym
- Serevent Diskus Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 603.76 g/mol | CAS Common Chemistry |
| 603.7560000000007 g/mol | RDKit | |
| 603.756 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=2C=CC=CC2C1O.OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H37NO4.C11H8O3/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;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XTZNCVSCVHTPAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Salmeterol xinafoate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 139.48000000000002 Ų | RDKit |
| 139.48 Ų | RDKit | |
| LogP | 6.351000000000008 | RDKit |
| 6.351 | RDKit | |
| 6.94 | chempirical lib | |
| Molar Refractivity | 173.0981999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3611 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 603.31960278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 603.76 g/mol. Edit any field — others recompute live.
