potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate

C25H48KNO4S — CID 101283664

IUPACpotassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
SMILESCCCCCCCCCC/C=C/CCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C25H49NO4S.K/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;/h12-13H,3-11,14-24H2,1-2H3,(H,28,29,30);/q;+1/p-1/b13-12+;
InChIKeyYFSSUQVZKSYEEI-UEIGIMKUSA-M
MW497.83 g/mol
LogP3.59
Rot. Bonds22

About potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate

potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate (PubChem CID 101283664) has the molecular formula C25H48KNO4S and a molecular weight of 497.83 g/mol. Its IUPAC name is potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
PubChem CID101283664
Molecular FormulaC25H48KNO4S
Molecular Weight497.83 g/mol
Exact Mass497.29
IUPAC Namepotassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
SMILESCCCCCCCCCC/C=C/CCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C25H49NO4S.K/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;/h12-13H,3-11,14-24H2,1-2H3,(H,28,29,30);/q;+1/p-1/b13-12+;
InChIKeyYFSSUQVZKSYEEI-UEIGIMKUSA-M
XLogP3.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
CID 101284647
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 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796

Frequently Asked Questions

What is the IUPAC name of potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate?
The IUPAC name of potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate (CID 101283664) is potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate.
What is the SMILES notation for potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate?
The canonical SMILES for potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate is CCCCCCCCCC/C=C/CCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate?
The InChIKey is YFSSUQVZKSYEEI-UEIGIMKUSA-M. The full InChI is InChI=1S/C25H49NO4S.K/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;/h12-13H,3-11,14-24H2,1-2H3,(H,28,29,30);/q;+1/p-1/b13-12+;.
What are the key properties of potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate?
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate has a molecular weight of 497.83 g/mol, XLogP of 3.59, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate is sourced from PubChem (CID 101283664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).