About [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 53447084) has the molecular formula C22H21ClIN5O2
and a molecular weight of 549.80 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
Molecular Properties
| Compound Name | [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide |
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| PubChem CID | 53447084 |
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| Molecular Formula | C22H21ClIN5O2 |
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| Molecular Weight | 549.80 g/mol |
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| Exact Mass | 549.04 |
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| IUPAC Name | [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide |
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| SMILES | CN(C)c1ccc(C2=NN(c3ccc(Cl)cc3)N(C(=O)c3ccccc3O)[NH2+]2)cc1.[I-] |
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| InChI | InChI=1S/C22H20ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14,29H,1-2H3,(H,24,25);1H |
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| InChIKey | NGENVDVHWZGHEZ-UHFFFAOYSA-N |
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| XLogP | -0.17 |
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| TPSA | 75.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.80 |
| LogP ≤ 5 | -0.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 53447084) is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
What is the SMILES notation for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The canonical SMILES for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is CN(C)c1ccc(C2=NN(c3ccc(Cl)cc3)N(C(=O)c3ccccc3O)[NH2+]2)cc1.[I-].
What is the InChIKey of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The InChIKey is NGENVDVHWZGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14,29H,1-2H3,(H,24,25);1H.
What are the key properties of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 549.80 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 53447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).