About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 45045261) has the molecular formula C28H33BrN6O4S
and a molecular weight of 629.58 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
Molecular Properties
| Compound Name | 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate |
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| PubChem CID | 45045261 |
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| Molecular Formula | C28H33BrN6O4S |
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| Molecular Weight | 629.58 g/mol |
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| Exact Mass | 628.15 |
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| IUPAC Name | 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate |
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| SMILES | CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Br)cc1 |
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| InChI | InChI=1S/C14H18BrN3O.C14H15N3O3S/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18;1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h1-4H,5-11H2;3-10H,1-2H3,(H,18,19,20)/b;16-15+ |
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| InChIKey | ZVAOONSMIRFNRE-ZICVVLIHSA-N |
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| XLogP | 4.61 |
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| TPSA | 117.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 629.58 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 45045261) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is ZVAOONSMIRFNRE-ZICVVLIHSA-N. The full InChI is InChI=1S/C14H18BrN3O.C14H15N3O3S/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18;1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h1-4H,5-11H2;3-10H,1-2H3,(H,18,19,20)/b;16-15+.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 629.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 45045261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).