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Molecule
Ethyl 4-(1-Hydroxy-1-Methylethyl)-2-Propyl-1-[[2′-[1-(Triphenylmethyl)-1H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Carboxylate
CAS: 144690-33-5 · C45H44N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144690-33-5
- Molecular Formula
- C45H44N6O3
- Molecular Mass
- 716.89 g/mol
Identifiers
CAS Registry Number
144690-33-5
SMILES
CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
TZQDBKJBKJIHPR-UHFFFAOYSA-N
InChI
InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-48-49-51(42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
Names and Synonyms
- Ethyl 4-(1-Hydroxy-1-Methylethyl)-2-Propyl-1-[[2′-[1-(Triphenylmethyl)-1H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Carboxylate 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]-, ethyl ester Synonym
- Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylate Synonym
- Tritylolmesartan ethyl ester Synonym
- Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[4-[2-(trityltetrazol-5-yl)phenyl]phenyl]methylimidazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 716.89 g/mol | CAS Common Chemistry |
| 716.8860000000002 g/mol | RDKit | |
| 716.886 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(N=C(N1CC=2C=CC(=CC2)C=3C=CC=CC3C4=NN=NN4C(C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7)CCC)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-48-49-51(42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZQDBKJBKJIHPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 107.94999999999999 Ų | RDKit |
| 107.95 Ų | RDKit | |
| 101.99 Ų | chempirical lib | |
| LogP | 8.448700000000008 | RDKit |
| 8.4487 | RDKit | |
| Molar Refractivity | 209.82029999999935 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 716.3474892680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 716.89 g/mol. Edit any field — others recompute live.
