About sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate
sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate (PubChem CID 23667652) has the molecular formula C21H42NNaO4S
and a molecular weight of 427.63 g/mol. Its IUPAC name is sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate.
Molecular Properties
| Compound Name | sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate |
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| PubChem CID | 23667652 |
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| Molecular Formula | C21H42NNaO4S |
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| Molecular Weight | 427.63 g/mol |
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| Exact Mass | 427.27 |
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| IUPAC Name | sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate |
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| SMILES | CCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+] |
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| InChI | InChI=1S/C21H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1 |
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| InChIKey | UKSFMDODPANKJI-UHFFFAOYSA-M |
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| XLogP | 2.26 |
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| TPSA | 77.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 427.63 |
| LogP ≤ 5 | 2.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate (CID 23667652) is sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate is CCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate?
The InChIKey is UKSFMDODPANKJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate?
sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate has a molecular weight of 427.63 g/mol, XLogP of 2.26, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(octadecanoyl)amino]ethanesulfonate is sourced from PubChem (CID 23667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).