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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
Names and Synonyms:
Rotigotine Hydrochloride
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)-
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (S)-
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (6S)-
(-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol hydrochloride
Rotigotine hydrochloride
Identifiers:
SMILES:
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 351.94 g/mol | CAS Common Chemistry |
| 351.94300000000004 g/mol | RDKit | |
| 351.142363132 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 |
| LogP | 4.687500000000005 | RDKit |
| Molar Refractivity | 101.05480000000004 | RDKit |
