sodium 2-[docosanoyl(methyl)amino]ethanesulfonate

C25H50NNaO4S — CID 101283183

IUPACsodium 2-[docosanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H51NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26(2)23-24-31(28,29)30;/h3-24H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyYYBHXBRTYUVCIJ-UHFFFAOYSA-M
MW483.74 g/mol
LogP3.82
Rot. Bonds23

About sodium 2-[docosanoyl(methyl)amino]ethanesulfonate

sodium 2-[docosanoyl(methyl)amino]ethanesulfonate (PubChem CID 101283183) has the molecular formula C25H50NNaO4S and a molecular weight of 483.74 g/mol. Its IUPAC name is sodium 2-[docosanoyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[docosanoyl(methyl)amino]ethanesulfonate
PubChem CID101283183
Molecular FormulaC25H50NNaO4S
Molecular Weight483.74 g/mol
Exact Mass483.34
IUPAC Namesodium 2-[docosanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H51NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26(2)23-24-31(28,29)30;/h3-24H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyYYBHXBRTYUVCIJ-UHFFFAOYSA-M
XLogP3.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate
CID 58734885

Frequently Asked Questions

What is the IUPAC name of sodium 2-[docosanoyl(methyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[docosanoyl(methyl)amino]ethanesulfonate (CID 101283183) is sodium 2-[docosanoyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[docosanoyl(methyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[docosanoyl(methyl)amino]ethanesulfonate is CCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[docosanoyl(methyl)amino]ethanesulfonate?
The InChIKey is YYBHXBRTYUVCIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26(2)23-24-31(28,29)30;/h3-24H2,1-2H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[docosanoyl(methyl)amino]ethanesulfonate?
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate has a molecular weight of 483.74 g/mol, XLogP of 3.82, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[docosanoyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 101283183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).