About (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride
(2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride (PubChem CID 141286330) has the molecular formula C57H57Cl2N7O2
and a molecular weight of 943.04 g/mol. Its IUPAC name is (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride.
Molecular Properties
| Compound Name | (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride |
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| PubChem CID | 141286330 |
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| Molecular Formula | C57H57Cl2N7O2 |
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| Molecular Weight | 943.04 g/mol |
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| Exact Mass | 941.40 |
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| IUPAC Name | (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride |
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| SMILES | C[C@H](N)C(=O)[O-].C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.[Cl-].[Cl-] |
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| InChI | InChI=1S/3C18H16N2.C3H7NO2.2ClH/c3*1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2(4)3(5)6;;/h3*2-13,19H,1H3;2H,4H2,1H3,(H,5,6);2*1H/t;;;2-;;/m...0../s1 |
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| InChIKey | XAAJCTOPEXKTOU-DSBLDQGNSA-N |
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| XLogP | 2.34 |
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| TPSA | 155.85 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 943.04 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride?
The IUPAC name of (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride (CID 141286330) is (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride.
What is the SMILES notation for (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride?
The canonical SMILES for (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride is C[C@H](N)C(=O)[O-].C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.[Cl-].[Cl-].
What is the InChIKey of (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride?
The InChIKey is XAAJCTOPEXKTOU-DSBLDQGNSA-N. The full InChI is InChI=1S/3C18H16N2.C3H7NO2.2ClH/c3*1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2(4)3(5)6;;/h3*2-13,19H,1H3;2H,4H2,1H3,(H,5,6);2*1H/t;;;2-;;/m...0../s1.
What are the key properties of (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride?
(2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride has a molecular weight of 943.04 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride is sourced from PubChem (CID 141286330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).