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Molecule
Edoxaban Tosylate
CAS: 912273-65-5 · C31H38ClN7O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 912273-65-5
- Molecular Formula
- C31H38ClN7O7S2
- Molecular Mass
- 720.27 g/mol
Identifiers
CAS Registry Number
912273-65-5
SMILES
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
ZLFZITWZOYXXAW-QXXZOGQOSA-N
InChI
InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1
Names and Synonyms
- Edoxaban Tosylate Synonym
- Roteas Synonym
- Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-, 4-methylbenzenesulfonate (1:1) Synonym
- Ethanediamide, N-(5-chloro-2-pyridinyl)-N′-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-, mono(4-methylbenzenesulfonate) Synonym
- Edoxaban tosylate Synonym
- DU 176b Synonym
- Savaysa Synonym
- Lixiana Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 720.27 g/mol | CAS Common Chemistry |
| 720.2740000000001 g/mol | RDKit | |
| 720.274 g/mol | RDKit | |
| 722.15 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=C(Cl)C=C1)C(=O)NC2CCC(C(=O)N(C)C)CC2NC(=O)C3=NC4=C(S3)CN(C)CC4.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLFZITWZOYXXAW-QXXZOGQOSA-N | CAS Common Chemistry |
| Name | Edoxaban tosylate | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.99999999999997 Ų | RDKit |
| 191.0 Ų | RDKit | |
| LogP | 2.5313200000000027 | RDKit |
| 2.5313 | RDKit | |
| Molar Refractivity | 180.2421999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4194 | RDKit |
| Exact Mass | 719.1962662360002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 720.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C31H38ClN7O7S2.
