Back to Search
Molecule
Tritylolmesartan Medoxomil
CAS: 144690-92-6 · C48H44N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144690-92-6
- Molecular Formula
- C48H44N6O6
- Molecular Mass
- 800.92 g/mol
Identifiers
CAS Registry Number
144690-92-6
SMILES
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
IJOPLMOXIPGJIJ-UHFFFAOYSA-N
InChI
InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3
Names and Synonyms
- Tritylolmesartan Medoxomil Synonym
- 1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester Synonym
- 1,3-Dioxole, 1H-imidazole-5-carboxylic acid deriv. Synonym
- Tritylolmesartan medoxomil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 800.92 g/mol | CAS Common Chemistry |
| 800.9160000000002 g/mol | RDKit | |
| 800.916 g/mol | RDKit | |
| 801.924 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=C(O1)COC(=O)C2=C(N=C(N2CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5C(C=6C=CC=CC6)(C=7C=CC=CC7)C=8C=CC=CC8)CCC)C(O)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJOPLMOXIPGJIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Tritylolmesartan medoxomil | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 151.3 Ų | RDKit |
| 137.52 Ų | chempirical lib | |
| LogP | 8.483620000000007 | RDKit |
| 8.4836 | RDKit | |
| Molar Refractivity | 224.9642999999993 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| Exact Mass | 800.3322331280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 800.92 g/mol. Edit any field — others recompute live.
