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Molecule
Olopatadine Hydrochloride
CAS: 140462-76-6 · C21H24ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140462-76-6
- Molecular Formula
- C21H24ClNO3
- Molecular Mass
- 373.88 g/mol
Identifiers
CAS Registry Number
140462-76-6
SMILES
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl
InChI Key
HVRLZEKDTUEKQH-NOILCQHBSA-N
InChI
InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;
Names and Synonyms
- Olopatadine Hydrochloride Synonym
- Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride (1:1), (11Z)- Synonym
- Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride, (Z)- Synonym
- Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride, (11Z)- Synonym
- KW 4679 Synonym
- ALO 4943A Synonym
- Olopatadine hydrochloride Synonym
- Allelock Synonym
- (Z)-11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-acetic acid hydrochloride Synonym
- Patanase Synonym
- Allerock Synonym
- Patadine Synonym
- Olopine Synonym
- Olopax Synonym
- Pazeo Synonym
- Opatanol Synonym
- Patanol Synonym
- Pataday Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.88 g/mol | CAS Common Chemistry |
| 373.88000000000005 g/mol | RDKit | |
| 373.877 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=CCCN(C)C)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-; | CAS Common Chemistry |
| InChI Key | InChIKey=HVRLZEKDTUEKQH-NOILCQHBSA-N | CAS Common Chemistry |
| Name | Olopatadine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 4.011300000000004 | RDKit |
| 4.0113 | RDKit | |
| Molar Refractivity | 106.05380000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 373.14447130799994 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
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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 = 373.88 g/mol. Edit any field — others recompute live.
