About N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (PubChem CID 24845867) has the molecular formula C29H28I2N6O
and a molecular weight of 730.39 g/mol. Its IUPAC name is N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.
Molecular Properties
| Compound Name | N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide |
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| PubChem CID | 24845867 |
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| Molecular Formula | C29H28I2N6O |
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| Molecular Weight | 730.39 g/mol |
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| Exact Mass | 730.04 |
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| IUPAC Name | N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide |
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| SMILES | C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)c(N)c2)cc1.[I-].[I-] |
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| InChI | InChI=1S/C29H26N6O.2HI/c1-34-16-13-22(14-17-34)31-23-11-12-27(25(30)19-23)33-29(36)20-7-9-21(10-8-20)32-26-15-18-35(2)28-6-4-3-5-24(26)28;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H |
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| InChIKey | JJOHQQSJGIHTLY-UHFFFAOYSA-N |
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| XLogP | -1.18 |
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| TPSA | 86.94 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 730.39 |
| LogP ≤ 5 | -1.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The IUPAC name of N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (CID 24845867) is N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.
What is the SMILES notation for N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The canonical SMILES for N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)c(N)c2)cc1.[I-].[I-].
What is the InChIKey of N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The InChIKey is JJOHQQSJGIHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O.2HI/c1-34-16-13-22(14-17-34)31-23-11-12-27(25(30)19-23)33-29(36)20-7-9-21(10-8-20)32-26-15-18-35(2)28-6-4-3-5-24(26)28;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H.
What are the key properties of N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide has a molecular weight of 730.39 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is sourced from PubChem (CID 24845867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).