3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate

C24H49NO4S — CID 71618362

IUPAC3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCC(O)CC1
InChIInChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(20-16-23-30(27,28)29)21-17-24(26)18-22-25/h24,26H,2-23H2,1H3
InChIKeyVCQCDJGWYUJBMR-UHFFFAOYSA-N
MW447.73 g/mol
LogP5.37
Rot. Bonds19

About 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate

3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 71618362) has the molecular formula C24H49NO4S and a molecular weight of 447.73 g/mol. Its IUPAC name is 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate
PubChem CID71618362
Molecular FormulaC24H49NO4S
Molecular Weight447.73 g/mol
Exact Mass447.34
IUPAC Name3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCC(O)CC1
InChIInChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(20-16-23-30(27,28)29)21-17-24(26)18-22-25/h24,26H,2-23H2,1H3
InChIKeyVCQCDJGWYUJBMR-UHFFFAOYSA-N
XLogP5.37
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
CID 172807719
3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate
CID 71618364
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171

Frequently Asked Questions

What is the IUPAC name of 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate (CID 71618362) is 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate is CCCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCC(O)CC1.
What is the InChIKey of 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is VCQCDJGWYUJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(20-16-23-30(27,28)29)21-17-24(26)18-22-25/h24,26H,2-23H2,1H3.
What are the key properties of 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate?
3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 447.73 g/mol, XLogP of 5.37, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 71618362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).