sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate

C17H34NNaO4S — CID 23664339

IUPACsodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H35NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18(2)15-16-23(20,21)22;/h3-16H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyHJXBXTZDPSSEST-UHFFFAOYSA-M
MW371.52 g/mol
LogP0.70
Rot. Bonds15

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

sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate (PubChem CID 23664339) has the molecular formula C17H34NNaO4S and a molecular weight of 371.52 g/mol. Its IUPAC name is sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate
PubChem CID23664339
Molecular FormulaC17H34NNaO4S
Molecular Weight371.52 g/mol
Exact Mass371.21
IUPAC Namesodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H35NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18(2)15-16-23(20,21)22;/h3-16H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyHJXBXTZDPSSEST-UHFFFAOYSA-M
XLogP0.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate (CID 23664339) is sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate is CCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate?
The InChIKey is HJXBXTZDPSSEST-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18(2)15-16-23(20,21)22;/h3-16H2,1-2H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate?
sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate has a molecular weight of 371.52 g/mol, XLogP of 0.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(tetradecanoyl)amino]ethanesulfonate is sourced from PubChem (CID 23664339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).