About 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid
4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid (PubChem CID 10647281) has the molecular formula C23H24N6O4
and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid |
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| PubChem CID | 10647281 |
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| Molecular Formula | C23H24N6O4 |
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| Molecular Weight | 452.50 g/mol |
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| Exact Mass | 452.20 |
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| IUPAC Name | 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid |
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| SMILES | [3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1C([3H])Nc1cc(N=[N+]=[N-])ccc1C(=O)O |
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| InChI | InChI=1S/C23H24N6O4/c1-2-3-4-21-26-13-18(29(21)14-15-5-7-16(8-6-15)22(30)31)12-25-20-11-17(27-28-24)9-10-19(20)23(32)33/h5-11,13,25H,2-4,12,14H2,1H3,(H,30,31)(H,32,33)/i12T,13T |
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| InChIKey | OUSOYKNKOOGMSZ-DHYWZCAUSA-N |
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| XLogP | 5.22 |
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| TPSA | 153.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.50 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid?
The IUPAC name of 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid (CID 10647281) is 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid.
What is the SMILES notation for 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid?
The canonical SMILES for 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid is [3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1C([3H])Nc1cc(N=[N+]=[N-])ccc1C(=O)O.
What is the InChIKey of 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid?
The InChIKey is OUSOYKNKOOGMSZ-DHYWZCAUSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-2-3-4-21-26-13-18(29(21)14-15-5-7-16(8-6-15)22(30)31)12-25-20-11-17(27-28-24)9-10-19(20)23(32)33/h5-11,13,25H,2-4,12,14H2,1H3,(H,30,31)(H,32,33)/i12T,13T.
What are the key properties of 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid?
4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid has a molecular weight of 452.50 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid is sourced from PubChem (CID 10647281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).