decyl(trimethyl)azanium;octane-1-sulfonate

C21H47NO3S — CID 159252289

IUPACdecyl(trimethyl)azanium;octane-1-sulfonate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C8H18O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12(9,10)11/h5-13H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyKVLIRAWWVMNRFX-UHFFFAOYSA-M
MW393.68 g/mol
LogP5.73
Rot. Bonds16

About decyl(trimethyl)azanium;octane-1-sulfonate

decyl(trimethyl)azanium;octane-1-sulfonate (PubChem CID 159252289) has the molecular formula C21H47NO3S and a molecular weight of 393.68 g/mol. Its IUPAC name is decyl(trimethyl)azanium;octane-1-sulfonate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;octane-1-sulfonate
PubChem CID159252289
Molecular FormulaC21H47NO3S
Molecular Weight393.68 g/mol
Exact Mass393.33
IUPAC Namedecyl(trimethyl)azanium;octane-1-sulfonate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C8H18O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12(9,10)11/h5-13H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyKVLIRAWWVMNRFX-UHFFFAOYSA-M
XLogP5.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.68
LogP ≤ 55.73
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'}

Analyze decyl(trimethyl)azanium;octane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
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
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
potassium tridecane-1-sulfonate
CID 23711351

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;octane-1-sulfonate?
The IUPAC name of decyl(trimethyl)azanium;octane-1-sulfonate (CID 159252289) is decyl(trimethyl)azanium;octane-1-sulfonate.
What is the SMILES notation for decyl(trimethyl)azanium;octane-1-sulfonate?
The canonical SMILES for decyl(trimethyl)azanium;octane-1-sulfonate is CCCCCCCCCC[N+](C)(C)C.CCCCCCCCS(=O)(=O)[O-].
What is the InChIKey of decyl(trimethyl)azanium;octane-1-sulfonate?
The InChIKey is KVLIRAWWVMNRFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C8H18O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12(9,10)11/h5-13H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of decyl(trimethyl)azanium;octane-1-sulfonate?
decyl(trimethyl)azanium;octane-1-sulfonate has a molecular weight of 393.68 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;octane-1-sulfonate is sourced from PubChem (CID 159252289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).