About [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide
[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide (PubChem CID 70341078) has the molecular formula C39H36BrN5O4
and a molecular weight of 718.65 g/mol. Its IUPAC name is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide.
Molecular Properties
| Compound Name | [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide |
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| PubChem CID | 70341078 |
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| Molecular Formula | C39H36BrN5O4 |
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| Molecular Weight | 718.65 g/mol |
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| Exact Mass | 717.20 |
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| IUPAC Name | [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide |
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| SMILES | Br.CC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(=O)OCc1cncn1Cc1ccc(C#N)cc1 |
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| InChI | InChI=1S/C25H22N2O2.C14H13N3O2.BrH/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13;/h2-17,19H,18H2,1H3;2-5,7,10H,8-9H2,1H3;1H |
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| InChIKey | GAMPATMFGOLWBX-UHFFFAOYSA-N |
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| XLogP | 7.23 |
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| TPSA | 112.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 718.65 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The IUPAC name of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide (CID 70341078) is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide.
What is the SMILES notation for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The canonical SMILES for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide is Br.CC(=O)OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(=O)OCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
The InChIKey is GAMPATMFGOLWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C14H13N3O2.BrH/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13;/h2-17,19H,18H2,1H3;2-5,7,10H,8-9H2,1H3;1H.
What are the key properties of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide?
[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide has a molecular weight of 718.65 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate;(1-tritylimidazol-4-yl)methyl acetate;hydrobromide is sourced from PubChem (CID 70341078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).