About 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride (PubChem CID 67869448) has the molecular formula C32H35BrClN3O5
and a molecular weight of 657.01 g/mol. Its IUPAC name is 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride.
Molecular Properties
| Compound Name | 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride |
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| PubChem CID | 67869448 |
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| Molecular Formula | C32H35BrClN3O5 |
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| Molecular Weight | 657.01 g/mol |
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| Exact Mass | 655.14 |
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| IUPAC Name | 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride |
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| SMILES | CCC[n+]1cc(Br)cc(C(=O)N(CCOCCOCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1.[Cl-] |
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| InChI | InChI=1S/C32H34BrN3O5.ClH/c1-2-15-35-23-26(22-27(33)24-35)31(37)36(28-11-4-3-5-12-28)16-17-39-18-19-40-20-21-41-32(38)34-30-14-8-10-25-9-6-7-13-29(25)30;/h3-14,22-24H,2,15-21H2,1H3;1H |
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| InChIKey | CDSHZAAFJHSEFY-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 80.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 657.01 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?
The IUPAC name of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride (CID 67869448) is 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride.
What is the SMILES notation for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?
The canonical SMILES for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride is CCC[n+]1cc(Br)cc(C(=O)N(CCOCCOCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1.[Cl-].
What is the InChIKey of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?
The InChIKey is CDSHZAAFJHSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O5.ClH/c1-2-15-35-23-26(22-27(33)24-35)31(37)36(28-11-4-3-5-12-28)16-17-39-18-19-40-20-21-41-32(38)34-30-14-8-10-25-9-6-7-13-29(25)30;/h3-14,22-24H,2,15-21H2,1H3;1H.
What are the key properties of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride has a molecular weight of 657.01 g/mol, XLogP of 3.23, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride is sourced from PubChem (CID 67869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).