About 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate
2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate (PubChem CID 139055710) has the molecular formula C18H30N4O12
and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate.
Molecular Properties
| Compound Name | 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate |
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| PubChem CID | 139055710 |
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| Molecular Formula | C18H30N4O12 |
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| Molecular Weight | 494.45 g/mol |
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| Exact Mass | 494.19 |
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| IUPAC Name | 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate |
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| SMILES | O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-] |
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| InChI | InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34) |
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| InChIKey | RAEOEMDZDMCHJA-UHFFFAOYSA-N |
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| XLogP | -11.55 |
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| TPSA | 248.85 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.45 |
| LogP ≤ 5 | -11.55 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate (CID 139055710) is 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate is O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate?
The InChIKey is RAEOEMDZDMCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate?
2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate has a molecular weight of 494.45 g/mol, XLogP of -11.55, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate is sourced from PubChem (CID 139055710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).