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

C28H56KNO4S — CID 101283795

IUPACpotassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H57NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h3-27H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyFPRUCDBSYDTNRL-UHFFFAOYSA-M
MW541.92 g/mol
LogP4.99
Rot. Bonds26

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

potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate (PubChem CID 101283795) has the molecular formula C28H56KNO4S and a molecular weight of 541.92 g/mol. Its IUPAC name is potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
PubChem CID101283795
Molecular FormulaC28H56KNO4S
Molecular Weight541.92 g/mol
Exact Mass541.36
IUPAC Namepotassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H57NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h3-27H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyFPRUCDBSYDTNRL-UHFFFAOYSA-M
XLogP4.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.92
LogP ≤ 54.99
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

potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
CID 101284647
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664

Frequently Asked Questions

What is the IUPAC name of potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate?
The IUPAC name of potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate (CID 101283795) is potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate?
The canonical SMILES for potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate?
The InChIKey is FPRUCDBSYDTNRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H57NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h3-27H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate?
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate has a molecular weight of 541.92 g/mol, XLogP of 4.99, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate is sourced from PubChem (CID 101283795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).