About calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 73415814) has the molecular formula C20H34CaN5NaO10
and a molecular weight of 567.59 g/mol. Its IUPAC name is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate.
Molecular Properties
| Compound Name | calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate |
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| PubChem CID | 73415814 |
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| Molecular Formula | C20H34CaN5NaO10 |
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| Molecular Weight | 567.59 g/mol |
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| Exact Mass | 567.18 |
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| IUPAC Name | calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate |
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| SMILES | COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+] |
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| InChI | InChI=1S/C20H37N5O10.Ca.Na/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);;/q;+2;+1/p-3 |
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| InChIKey | SQWPPESXJVQAIB-UHFFFAOYSA-K |
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| XLogP | -10.71 |
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| TPSA | 206.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.59 |
| LogP ≤ 5 | -10.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate (CID 73415814) is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate is COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is SQWPPESXJVQAIB-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H37N5O10.Ca.Na/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);;/q;+2;+1/p-3.
What are the key properties of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 567.59 g/mol, XLogP of -10.71, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 73415814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).