3-(trioctylazaniumyl)propane-1-sulfonate

C27H57NO3S — CID 172850397

IUPAC3-(trioctylazaniumyl)propane-1-sulfonate
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C27H57NO3S/c1-4-7-10-13-16-19-23-28(26-22-27-32(29,30)31,24-20-17-14-11-8-5-2)25-21-18-15-12-9-6-3/h4-27H2,1-3H3
InChIKeyXZHZQSOODRZOEB-UHFFFAOYSA-N
MW475.82 g/mol
LogP7.82
Rot. Bonds25

About 3-(trioctylazaniumyl)propane-1-sulfonate

3-(trioctylazaniumyl)propane-1-sulfonate (PubChem CID 172850397) has the molecular formula C27H57NO3S and a molecular weight of 475.82 g/mol. Its IUPAC name is 3-(trioctylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(trioctylazaniumyl)propane-1-sulfonate
PubChem CID172850397
Molecular FormulaC27H57NO3S
Molecular Weight475.82 g/mol
Exact Mass475.41
IUPAC Name3-(trioctylazaniumyl)propane-1-sulfonate
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C27H57NO3S/c1-4-7-10-13-16-19-23-28(26-22-27-32(29,30)31,24-20-17-14-11-8-5-2)25-21-18-15-12-9-6-3/h4-27H2,1-3H3
InChIKeyXZHZQSOODRZOEB-UHFFFAOYSA-N
XLogP7.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 57.82
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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Related Compounds

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
cesium hexane-1-sulfonate
CID 141317548
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
silver pentadecane-1-sulfonate
CID 102573896
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685

Frequently Asked Questions

What is the IUPAC name of 3-(trioctylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(trioctylazaniumyl)propane-1-sulfonate (CID 172850397) is 3-(trioctylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(trioctylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(trioctylazaniumyl)propane-1-sulfonate is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(trioctylazaniumyl)propane-1-sulfonate?
The InChIKey is XZHZQSOODRZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO3S/c1-4-7-10-13-16-19-23-28(26-22-27-32(29,30)31,24-20-17-14-11-8-5-2)25-21-18-15-12-9-6-3/h4-27H2,1-3H3.
What are the key properties of 3-(trioctylazaniumyl)propane-1-sulfonate?
3-(trioctylazaniumyl)propane-1-sulfonate has a molecular weight of 475.82 g/mol, XLogP of 7.82, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trioctylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 172850397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).