About N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide
N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide (PubChem CID 3052452) has the molecular formula C31H31Br2N5O
and a molecular weight of 649.43 g/mol. Its IUPAC name is N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide.
Molecular Properties
| Compound Name | N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide |
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| PubChem CID | 3052452 |
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| Molecular Formula | C31H31Br2N5O |
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| Molecular Weight | 649.43 g/mol |
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| Exact Mass | 647.09 |
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| IUPAC Name | N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide |
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| SMILES | CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C31H29N5O.2BrH/c1-3-35-20-17-27(18-21-35)32-24-13-15-26(16-14-24)34-31(37)23-9-11-25(12-10-23)33-29-19-22-36(4-2)30-8-6-5-7-28(29)30;;/h5-22H,3-4H2,1-2H3,(H,34,37);2*1H |
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| InChIKey | GEIDTQYQLJTKKG-UHFFFAOYSA-N |
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| XLogP | 0.20 |
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| TPSA | 60.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 649.43 |
| LogP ≤ 5 | 0.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The IUPAC name of N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide (CID 3052452) is N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide.
What is the SMILES notation for N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The canonical SMILES for N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide is CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The InChIKey is GEIDTQYQLJTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O.2BrH/c1-3-35-20-17-27(18-21-35)32-24-13-15-26(16-14-24)34-31(37)23-9-11-25(12-10-23)33-29-19-22-36(4-2)30-8-6-5-7-28(29)30;;/h5-22H,3-4H2,1-2H3,(H,34,37);2*1H.
What are the key properties of N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide?
N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide has a molecular weight of 649.43 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide dibromide is sourced from PubChem (CID 3052452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).