3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate

C21H45NO5S — CID 21149732

IUPAC3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(17-19-23,18-20-24)16-14-21-28(25,26)27/h23-24H,2-21H2,1H3
InChIKeyWGCAVZRGIFXOPL-UHFFFAOYSA-N
MW423.66 g/mol
LogP3.42
Rot. Bonds21

About 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate

3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate (PubChem CID 21149732) has the molecular formula C21H45NO5S and a molecular weight of 423.66 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate
PubChem CID21149732
Molecular FormulaC21H45NO5S
Molecular Weight423.66 g/mol
Exact Mass423.30
IUPAC Name3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(17-19-23,18-20-24)16-14-21-28(25,26)27/h23-24H,2-21H2,1H3
InChIKeyWGCAVZRGIFXOPL-UHFFFAOYSA-N
XLogP3.42
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate (CID 21149732) is 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate?
The InChIKey is WGCAVZRGIFXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(17-19-23,18-20-24)16-14-21-28(25,26)27/h23-24H,2-21H2,1H3.
What are the key properties of 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate?
3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate has a molecular weight of 423.66 g/mol, XLogP of 3.42, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)-tetradecylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 21149732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).