potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate

C16H32KNO4S — CID 101283747

IUPACpotassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H33NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyJIGMZQOQVAVXRM-UHFFFAOYSA-M
MW373.60 g/mol
LogP0.31
Rot. Bonds14

About potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate

potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate (PubChem CID 101283747) has the molecular formula C16H32KNO4S and a molecular weight of 373.60 g/mol. Its IUPAC name is potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
PubChem CID101283747
Molecular FormulaC16H32KNO4S
Molecular Weight373.60 g/mol
Exact Mass373.17
IUPAC Namepotassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H33NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyJIGMZQOQVAVXRM-UHFFFAOYSA-M
XLogP0.31
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 50.31
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 potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate?
The IUPAC name of potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate (CID 101283747) is potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate?
The canonical SMILES for potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate is CCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate?
The InChIKey is JIGMZQOQVAVXRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate?
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate has a molecular weight of 373.60 g/mol, XLogP of 0.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate is sourced from PubChem (CID 101283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).