About pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)
pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) (PubChem CID 139594645) has the molecular formula C95H160K5N15O50
and a molecular weight of 2507.87 g/mol. Its IUPAC name is pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate).
Molecular Properties
| Compound Name | pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) |
|---|
| PubChem CID | 139594645 |
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| Molecular Formula | C95H160K5N15O50 |
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| Molecular Weight | 2507.87 g/mol |
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| Exact Mass | 2505.86 |
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| IUPAC Name | pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) |
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| SMILES | O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.[K+].[K+].[K+].[K+].[K+] |
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| InChI | InChI=1S/5C19H33N3O10.5K/c5*23-15(24)1-6-20(7-2-16(25)26)11-13-22(10-5-19(31)32)14-12-21(8-3-17(27)28)9-4-18(29)30;;;;;/h5*1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;;/q;;;;;5*+1/p-5 |
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| InChIKey | CWXKZGWRWLPDQG-UHFFFAOYSA-I |
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| XLogP | -25.32 |
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| TPSA | 995.25 Ų |
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| H-Bond Donors | 20 |
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| H-Bond Acceptors | 45 |
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| Rotatable Bonds | 105 |
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| Heavy Atoms | 165 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2507.87 |
| LogP ≤ 5 | -25.32 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 45 |
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Frequently Asked Questions
What is the IUPAC name of pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)?
The IUPAC name of pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) (CID 139594645) is pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate).
What is the SMILES notation for pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)?
The canonical SMILES for pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) is O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.O=C([O-])CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)?
The InChIKey is CWXKZGWRWLPDQG-UHFFFAOYSA-I. The full InChI is InChI=1S/5C19H33N3O10.5K/c5*23-15(24)1-6-20(7-2-16(25)26)11-13-22(10-5-19(31)32)14-12-21(8-3-17(27)28)9-4-18(29)30;;;;;/h5*1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;;/q;;;;;5*+1/p-5.
What are the key properties of pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)?
pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) has a molecular weight of 2507.87 g/mol, XLogP of -25.32, 105 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate) is sourced from PubChem (CID 139594645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).