About calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate (PubChem CID 23724862) has the molecular formula C16H28CaN5NaO9
and a molecular weight of 497.49 g/mol. Its IUPAC name is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate.
Molecular Properties
| Compound Name | calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate |
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| PubChem CID | 23724862 |
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| Molecular Formula | C16H28CaN5NaO9 |
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| Molecular Weight | 497.49 g/mol |
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| Exact Mass | 497.14 |
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| IUPAC Name | calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate |
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| SMILES | CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Ca+2].[Na+] |
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| InChI | InChI=1S/C16H29N5O8.Ca.Na.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;;1H2/q;+2;+1;/p-3 |
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| InChIKey | FHOBFNOBIIQSOV-UHFFFAOYSA-K |
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| XLogP | -11.57 |
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| TPSA | 219.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.49 |
| LogP ≤ 5 | -11.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate?
The IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate (CID 23724862) is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate.
What is the SMILES notation for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate?
The canonical SMILES for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate is CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate?
The InChIKey is FHOBFNOBIIQSOV-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H29N5O8.Ca.Na.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;;1H2/q;+2;+1;/p-3.
What are the key properties of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate?
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate has a molecular weight of 497.49 g/mol, XLogP of -11.57, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate is sourced from PubChem (CID 23724862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).