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Molecule
Dolasetron Mesylate
CAS: 115956-13-3 · C20H24N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115956-13-3
- Molecular Formula
- C20H24N2O6S
- Molecular Mass
- 420.49 g/mol
Identifiers
CAS Registry Number
115956-13-3
SMILES
CS(=O)(=O)O.O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChI Key
PSGRLCOSIXJUAL-ARYLMGLANA-N
InChI
InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11?,12-,13+,14+;
Names and Synonyms
- Dolasetron Mesylate Common Name
- 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, methanesulfonate (1:1) Synonym
- 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)-, monomethanesulfonate Synonym
- 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, monomethanesulfonate Synonym
- 2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv. Synonym
- MDL 73147EF Synonym
- Dolasetron mesylate Synonym
- Anzemet Synonym
- Anxemet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.49 g/mol | CAS Common Chemistry |
| 420.48700000000014 g/mol | RDKit | |
| 420.487 g/mol | RDKit | |
| 421.488 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11?,12-,13+,14+; | CAS Common Chemistry |
| InChI Key | InChIKey=PSGRLCOSIXJUAL-ARYLMGLANA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | Dolasetron mesylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.76999999999998 Ų | RDKit |
| 116.77 Ų | RDKit | |
| LogP | 2.023 | RDKit |
| Molar Refractivity | 106.22180000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 420.13550748800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 420.49 g/mol. Edit any field — others recompute live.
