3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate

C21H45NO3S — CID 58777039

IUPAC3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCC(C)CC(CC)CCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO3S/c1-6-8-10-14-20(3)19-21(7-2)15-11-9-12-16-22(4,5)17-13-18-26(23,24)25/h20-21H,6-19H2,1-5H3
InChIKeyYLWFHLWLJBNICZ-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.19
Rot. Bonds17

About 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate

3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 58777039) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate
PubChem CID58777039
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCC(C)CC(CC)CCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO3S/c1-6-8-10-14-20(3)19-21(7-2)15-11-9-12-16-22(4,5)17-13-18-26(23,24)25/h20-21H,6-19H2,1-5H3
InChIKeyYLWFHLWLJBNICZ-UHFFFAOYSA-N
XLogP5.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate (CID 58777039) is 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate is CCCCCC(C)CC(CC)CCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is YLWFHLWLJBNICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO3S/c1-6-8-10-14-20(3)19-21(7-2)15-11-9-12-16-22(4,5)17-13-18-26(23,24)25/h20-21H,6-19H2,1-5H3.
What are the key properties of 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate?
3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 391.66 g/mol, XLogP of 5.19, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58777039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).