2-(icosanoylamino)ethanesulfonate

C22H44NO4S- — CID 119058186

IUPAC2-(icosanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-1
InChIKeyVQNADUSXOPUIFY-UHFFFAOYSA-M
MW418.66 g/mol
LogP5.69
Rot. Bonds21

About 2-(icosanoylamino)ethanesulfonate

2-(icosanoylamino)ethanesulfonate (PubChem CID 119058186) has the molecular formula C22H44NO4S- and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-(icosanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(icosanoylamino)ethanesulfonate
PubChem CID119058186
Molecular FormulaC22H44NO4S-
Molecular Weight418.66 g/mol
Exact Mass418.30
IUPAC Name2-(icosanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-1
InChIKeyVQNADUSXOPUIFY-UHFFFAOYSA-M
XLogP5.69
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
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 2-(icosanoylamino)ethanesulfonate?
The IUPAC name of 2-(icosanoylamino)ethanesulfonate (CID 119058186) is 2-(icosanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(icosanoylamino)ethanesulfonate?
The canonical SMILES for 2-(icosanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(icosanoylamino)ethanesulfonate?
The InChIKey is VQNADUSXOPUIFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-1.
What are the key properties of 2-(icosanoylamino)ethanesulfonate?
2-(icosanoylamino)ethanesulfonate has a molecular weight of 418.66 g/mol, XLogP of 5.69, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosanoylamino)ethanesulfonate is sourced from PubChem (CID 119058186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).