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Molecule
Dabigatran Etexilate
CAS: 211915-06-9 · C34H41N7O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 211915-06-9
- Molecular Formula
- C34H41N7O5
- Molecular Mass
- 627.75 g/mol
Identifiers
CAS Registry Number
211915-06-9
SMILES
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChI Key
KSGXQBZTULBEEQ-UHFFFAOYSA-N
InChI
InChI=1S/C34H41N7O5/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/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
Names and Synonyms
- Dabigatran Etexilate 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 Synonym
- Dabigatran etexilate Synonym
- BIBR 1048 Synonym
- Prazaxa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.75 g/mol | CAS Common Chemistry |
| 627.7460000000003 g/mol | RDKit | |
| 627.746 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| InChI | InChI=1S/C34H41N7O5/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/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) | CAS Common Chemistry |
| InChI Key | InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | Dabigatran etexilate | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 154.02999999999997 Ų | RDKit |
| 154.03 Ų | RDKit | |
| 150.82 Ų | chempirical lib | |
| LogP | 5.602600000000005 | RDKit |
| 5.6026 | RDKit | |
| Molar Refractivity | 177.86059999999955 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 627.316917412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 627.75 g/mol. Edit any field — others recompute live.
