About 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 118548589) has the molecular formula C29H24ClN6O4+
and a molecular weight of 556.00 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| PubChem CID | 118548589 |
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| Molecular Formula | C29H24ClN6O4+ |
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| Molecular Weight | 556.00 g/mol |
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| Exact Mass | 555.15 |
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| IUPAC Name | 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| SMILES | CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C29H23ClN6O4/c1-40-36-17-21(24-16-22(30)10-14-26(24)35-18-31-33-34-35)9-13-27(36)25(15-19-5-3-2-4-6-19)28(37)32-23-11-7-20(8-12-23)29(38)39/h2-14,16-18,25H,15H2,1H3,(H-,32,37,38,39)/p+1 |
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| InChIKey | KWIGUWDEHJAUDO-UHFFFAOYSA-O |
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| XLogP | 3.99 |
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| TPSA | 123.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 556.00 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 118548589) is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is KWIGUWDEHJAUDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H23ClN6O4/c1-40-36-17-21(24-16-22(30)10-14-26(24)35-18-31-33-34-35)9-13-27(36)25(15-19-5-3-2-4-6-19)28(37)32-23-11-7-20(8-12-23)29(38)39/h2-14,16-18,25H,15H2,1H3,(H-,32,37,38,39)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 556.00 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).