potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate

C19H36KNO4S — CID 101285250

IUPACpotassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[K+]
InChIInChI=1S/C19H37NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(23,24)20-17-16-19(21)22;/h15,18,20H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1/b18-15+;
InChIKeyLBMSKBALXZOSCC-FLNCGGNMSA-M
MW413.67 g/mol
LogP0.65
Rot. Bonds18

About potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate

potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate (PubChem CID 101285250) has the molecular formula C19H36KNO4S and a molecular weight of 413.67 g/mol. Its IUPAC name is potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namepotassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
PubChem CID101285250
Molecular FormulaC19H36KNO4S
Molecular Weight413.67 g/mol
Exact Mass413.20
IUPAC Namepotassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[K+]
InChIInChI=1S/C19H37NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(23,24)20-17-16-19(21)22;/h15,18,20H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1/b18-15+;
InChIKeyLBMSKBALXZOSCC-FLNCGGNMSA-M
XLogP0.65
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate?
The IUPAC name of potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate (CID 101285250) is potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate.
What is the SMILES notation for potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate?
The canonical SMILES for potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate is CCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[K+].
What is the InChIKey of potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate?
The InChIKey is LBMSKBALXZOSCC-FLNCGGNMSA-M. The full InChI is InChI=1S/C19H37NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(23,24)20-17-16-19(21)22;/h15,18,20H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1/b18-15+;.
What are the key properties of potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate?
potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate has a molecular weight of 413.67 g/mol, XLogP of 0.65, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate is sourced from PubChem (CID 101285250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).