About oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol)
oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) (PubChem CID 161159543) has the molecular formula C38H45CrN8O5+
and a molecular weight of 745.83 g/mol. Its IUPAC name is oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol).
Molecular Properties
| Compound Name | oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) |
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| PubChem CID | 161159543 |
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| Molecular Formula | C38H45CrN8O5+ |
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| Molecular Weight | 745.83 g/mol |
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| Exact Mass | 745.29 |
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| IUPAC Name | oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) |
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| SMILES | Cc1cc(C)c(O)c(/N=N\c2c(C)nn(-c3ccccc3)c2O)c1.Cc1cc(C)c(O)c(/N=N\c2c(C)nn(-c3ccccc3)c2O)c1.[CH3-].[CH3-].[Cr+2].[OH3+] |
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| InChI | InChI=1S/2C18H18N4O2.2CH3.Cr.H2O/c2*1-11-9-12(2)17(23)15(10-11)19-20-16-13(3)21-22(18(16)24)14-7-5-4-6-8-14;;;;/h2*4-10,23-24H,1-3H3;2*1H3;;1H2/q;;2*-1;+2;/p+1/b2*20-19-;;;; |
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| InChIKey | XQACFDMSUVUTMM-MUDMVJPQSA-O |
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| XLogP | 9.22 |
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| TPSA | 199.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 745.83 |
| LogP ≤ 5 | 9.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol)?
The IUPAC name of oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) (CID 161159543) is oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol).
What is the SMILES notation for oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol)?
The canonical SMILES for oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) is Cc1cc(C)c(O)c(/N=N\c2c(C)nn(-c3ccccc3)c2O)c1.Cc1cc(C)c(O)c(/N=N\c2c(C)nn(-c3ccccc3)c2O)c1.[CH3-].[CH3-].[Cr+2].[OH3+].
What is the InChIKey of oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol)?
The InChIKey is XQACFDMSUVUTMM-MUDMVJPQSA-O. The full InChI is InChI=1S/2C18H18N4O2.2CH3.Cr.H2O/c2*1-11-9-12(2)17(23)15(10-11)19-20-16-13(3)21-22(18(16)24)14-7-5-4-6-8-14;;;;/h2*4-10,23-24H,1-3H3;2*1H3;;1H2/q;;2*-1;+2;/p+1/b2*20-19-;;;;.
What are the key properties of oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol)?
oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) has a molecular weight of 745.83 g/mol, XLogP of 9.22, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;carbanide;chromium(2+);bis(4-[(2-hydroxy-3,5-dimethylphenyl)diazenyl]-3-methyl-1-phenylpyrazol-5-ol) is sourced from PubChem (CID 161159543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).