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Molecule
Pergolide Mesylate
CAS: 66104-23-2 · C20H30N2O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66104-23-2
- Molecular Formula
- C20H30N2O3S2
- Molecular Mass
- 410.61 g/mol
Identifiers
CAS Registry Number
66104-23-2
SMILES
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChI Key
UWCVGPLTGZWHGS-ZORIOUSZSA-N
InChI
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1
Names and Synonyms
- Pergolide Mesylate Synonym
- Ergoline, 8-[(methylthio)methyl]-6-propyl-, (8β)-, monomethanesulfonate Synonym
- Indolo[4,3-fg]quinoline, ergoline deriv. Synonym
- Pergolide mesylate Synonym
- LY 127809 Synonym
- Pergolide methanesulfonate Synonym
- Permax Synonym
- Celance Synonym
- NSC 319773 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.61 g/mol | CAS Common Chemistry |
| 410.6050000000002 g/mol | RDKit | |
| 410.605 g/mol | RDKit | |
| 411.599 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.S(C)CC1CN(CCC)C2CC3=CNC4=CC=CC(=C43)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWCVGPLTGZWHGS-ZORIOUSZSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Pergolide mesylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.4 Ų | RDKit |
| LogP | 3.775100000000002 | RDKit |
| 3.7751 | RDKit | |
| Molar Refractivity | 114.35730000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 410.1697848199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 410.61 g/mol. Edit any field — others recompute live.
