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Dabigatran Etexilate
CAS: 211915-06-9 | C34H41N7O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
211915-06-9
Molecular Formula:
C34H41N7O5
Molecular Mass:
627.75 g/mol
Names and Synonyms:
Dabigatran Etexilate
β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
Dabigatran etexilate
BIBR 1048
Prazaxa
Identifiers:
SMILES:
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
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)
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.75 g/mol | CAS Common Chemistry |
| 627.7460000000003 g/mol | RDKit | |
| 627.316917412 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 154.02999999999997 Ų | RDKit |
| LogP | 5.602600000000005 | RDKit |
| Molar Refractivity | 177.86059999999955 | RDKit |
