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Molecule
Rotigotine Hydrochloride
CAS: 125572-93-2 · C19H26ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125572-93-2
- Molecular Formula
- C19H26ClNOS
- Molecular Mass
- 351.94 g/mol
Identifiers
CAS Registry Number
125572-93-2
SMILES
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl
InChI Key
CEXBONHIOKGWNU-NTISSMGPSA-N
InChI
InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1
Names and Synonyms
- Rotigotine Hydrochloride Common Name
- 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)- Synonym
- 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (S)- Synonym
- 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (6S)- Synonym
- (-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol hydrochloride Synonym
- Rotigotine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.94 g/mol | CAS Common Chemistry |
| 351.94300000000004 g/mol | RDKit | |
| 351.943 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=CC2=C1CCC(N(CCC=3SC=CC3)CCC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEXBONHIOKGWNU-NTISSMGPSA-N | CAS Common Chemistry |
| Name | Rotigotine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 4.687500000000005 | RDKit |
| 4.6875 | RDKit | |
| Molar Refractivity | 101.05480000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 351.142363132 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 = 351.94 g/mol. Edit any field — others recompute live.
