sodium 2-[methyl(octanoyl)amino]ethanesulfonate

C11H22NNaO4S — CID 71586961

IUPACsodium 2-[methyl(octanoyl)amino]ethanesulfonate
SMILESCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H23NO4S.Na/c1-3-4-5-6-7-8-11(13)12(2)9-10-17(14,15)16;/h3-10H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyXZWCGBFSMHAEOM-UHFFFAOYSA-M
MW287.36 g/mol
LogP-1.65
Rot. Bonds9

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

sodium 2-[methyl(octanoyl)amino]ethanesulfonate (PubChem CID 71586961) has the molecular formula C11H22NNaO4S and a molecular weight of 287.36 g/mol. Its IUPAC name is sodium 2-[methyl(octanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl(octanoyl)amino]ethanesulfonate
PubChem CID71586961
Molecular FormulaC11H22NNaO4S
Molecular Weight287.36 g/mol
Exact Mass287.12
IUPAC Namesodium 2-[methyl(octanoyl)amino]ethanesulfonate
SMILESCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H23NO4S.Na/c1-3-4-5-6-7-8-11(13)12(2)9-10-17(14,15)16;/h3-10H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyXZWCGBFSMHAEOM-UHFFFAOYSA-M
XLogP-1.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-1.65
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-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
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-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
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-[methyl(octanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(octanoyl)amino]ethanesulfonate (CID 71586961) is sodium 2-[methyl(octanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(octanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(octanoyl)amino]ethanesulfonate is CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(octanoyl)amino]ethanesulfonate?
The InChIKey is XZWCGBFSMHAEOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23NO4S.Na/c1-3-4-5-6-7-8-11(13)12(2)9-10-17(14,15)16;/h3-10H2,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(octanoyl)amino]ethanesulfonate?
sodium 2-[methyl(octanoyl)amino]ethanesulfonate has a molecular weight of 287.36 g/mol, XLogP of -1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(octanoyl)amino]ethanesulfonate is sourced from PubChem (CID 71586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).