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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
Names and Synonyms:
Salmeterol Xinafoate
2-Naphthalenecarboxylic acid, 1-hydroxy-, compd. with (±)-4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol (1:1)
2-Naphthalenecarboxylic acid, 1-hydroxy-, compd. with 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol (1:1)
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)-, 1-hydroxy-2-naphthalenecarboxylate (salt)
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, 1-hydroxy-2-naphthalenecarboxylate (salt)
GR 33343G
Salmeterol xinafoate
SN 408
Salmeterol hydroxynaphthoate
Siduomi
Serevent
GR 3343G
Salmetedur
Arial
Serevent Diskus
Identifiers:
SMILES:
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
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)
Key Properties
Melting Point
137-138 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 603.76 g/mol | CAS Common Chemistry |
| 603.7560000000007 g/mol | RDKit | |
| 603.31960278 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 |
| LogP | 6.351000000000008 | RDKit |
| Molar Refractivity | 173.0981999999996 | RDKit |
