dodecylazanium;propane-1-sulfonate

C15H35NO3S — CID 161057957

IUPACdodecylazanium;propane-1-sulfonate
SMILESCCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-7(4,5)6/h2-13H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyUCZUNQXVQVZEGE-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.09
Rot. Bonds12

About dodecylazanium;propane-1-sulfonate

dodecylazanium;propane-1-sulfonate (PubChem CID 161057957) has the molecular formula C15H35NO3S and a molecular weight of 309.52 g/mol. Its IUPAC name is dodecylazanium;propane-1-sulfonate.

Molecular Properties

Compound Namedodecylazanium;propane-1-sulfonate
PubChem CID161057957
Molecular FormulaC15H35NO3S
Molecular Weight309.52 g/mol
Exact Mass309.23
IUPAC Namedodecylazanium;propane-1-sulfonate
SMILESCCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-7(4,5)6/h2-13H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyUCZUNQXVQVZEGE-UHFFFAOYSA-N
XLogP3.09
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
methanesulfonate;bis(octadecylazanium)
CID 172868209
18,18-dimethylnonadecylazanium;propane-1-sulfonate
CID 87092531
dodecylazanium;ethene;sulfate
CID 157096018
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
silver decane-1-sulfonate
CID 18615614
methyl sulfate;undecylazanium
CID 18691759
lithium propane-1-sulfonate
CID 131984534

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;propane-1-sulfonate?
The IUPAC name of dodecylazanium;propane-1-sulfonate (CID 161057957) is dodecylazanium;propane-1-sulfonate.
What is the SMILES notation for dodecylazanium;propane-1-sulfonate?
The canonical SMILES for dodecylazanium;propane-1-sulfonate is CCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-].
What is the InChIKey of dodecylazanium;propane-1-sulfonate?
The InChIKey is UCZUNQXVQVZEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-7(4,5)6/h2-13H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of dodecylazanium;propane-1-sulfonate?
dodecylazanium;propane-1-sulfonate has a molecular weight of 309.52 g/mol, XLogP of 3.09, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;propane-1-sulfonate is sourced from PubChem (CID 161057957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).