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Molecule
Dabigatran Etexilate Mesylate
CAS: 872728-81-9 · C35H45N7O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 872728-81-9
- Molecular Formula
- C35H45N7O8S
- Molecular Mass
- 723.85 g/mol
Identifiers
CAS Registry Number
872728-81-9
SMILES
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
InChI Key
XETBXHPXHHOLOE-UHFFFAOYSA-N
InChI
InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
Names and Synonyms
- Dabigatran Etexilate Mesylate Common Name
- β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, methanesulfonate (1:1) Synonym
- Dabigatran etexilate methanesulfonate Synonym
- Dabigatran etexilate mesylate Synonym
- β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monomethanesulfonate Synonym
- Pradaxa Synonym
- BIBR 1048MS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 723.85 g/mol | CAS Common Chemistry |
| 723.8530000000004 g/mol | RDKit | |
| 723.853 g/mol | RDKit | |
| 723.846 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCCCC)NC(=N)C1=CC=C(C=C1)NCC2=NC=3C=C(C=CC3N2C)C(=O)N(C4=NC=CC=C4)CCC(=O)OCC.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XETBXHPXHHOLOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dabigatran etexilate mesylate | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 208.39999999999995 Ų | RDKit |
| 208.4 Ų | RDKit | |
| LogP | 5.106600000000005 | RDKit |
| 5.1066 | RDKit | |
| Molar Refractivity | 195.33319999999952 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3714 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 723.3050324000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 723.85 g/mol. Edit any field — others recompute live.
