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Rotigotine
CAS: 99755-59-6 | C19H25NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99755-59-6
Molecular Formula:
C19H25NOS
Molecular Mass:
315.48 g/mol
Names and Synonyms:
Rotigotine
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (S)-
(6S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
(-)-N 0437
N 0923
Rotigotine
SPM 962
Neupro
(S)-6-[Propyl[2-(thiophen-2-yl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-ol
(S)-(-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
(S)-(-)-Rotigotine
(S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-naphth-1-ol
(6S)-6-[Propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
1-Naphthalenol 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
Leganto
Identifiers:
SMILES:
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChI:
InChI=1S/C19H25NOS/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/t16-/m0/s1
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 | 315.48 g/mol | CAS Common Chemistry |
| 315.482 g/mol | RDKit | |
| 315.16568542000005 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC2=C1CCC(N(CCC=3SC=CC3)CCC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25NOS/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/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFQYTPMOWPVWEJ-INIZCTEOSA-N | CAS Common Chemistry |
| Name | Rotigotine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.265700000000003 | RDKit |
| Molar Refractivity | 93.80680000000005 | RDKit |
