dodecyl-ethyl-dimethylazanium;methanesulfonic acid

C17H40NO3S+ — CID 87724332

IUPACdodecyl-ethyl-dimethylazanium;methanesulfonic acid
SMILESCCCCCCCCCCCC[N+](C)(C)CC.CS(=O)(=O)O
InChIInChI=1S/C16H36N.CH4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyAZRTWXAIYRCDFE-UHFFFAOYSA-N
MW338.58 g/mol
LogP4.51
Rot. Bonds12

About dodecyl-ethyl-dimethylazanium;methanesulfonic acid

dodecyl-ethyl-dimethylazanium;methanesulfonic acid (PubChem CID 87724332) has the molecular formula C17H40NO3S+ and a molecular weight of 338.58 g/mol. Its IUPAC name is dodecyl-ethyl-dimethylazanium;methanesulfonic acid.

Molecular Properties

Compound Namedodecyl-ethyl-dimethylazanium;methanesulfonic acid
PubChem CID87724332
Molecular FormulaC17H40NO3S+
Molecular Weight338.58 g/mol
Exact Mass338.27
IUPAC Namedodecyl-ethyl-dimethylazanium;methanesulfonic acid
SMILESCCCCCCCCCCCC[N+](C)(C)CC.CS(=O)(=O)O
InChIInChI=1S/C16H36N.CH4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyAZRTWXAIYRCDFE-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
butane;ethane;methanesulfonic acid;octane
CID 144526252
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
bis(trifluoromethylsulfonyl)phosphane;ethyl-hexyl-dimethylazanium
CID 162622861
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908

Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-dimethylazanium;methanesulfonic acid?
The IUPAC name of dodecyl-ethyl-dimethylazanium;methanesulfonic acid (CID 87724332) is dodecyl-ethyl-dimethylazanium;methanesulfonic acid.
What is the SMILES notation for dodecyl-ethyl-dimethylazanium;methanesulfonic acid?
The canonical SMILES for dodecyl-ethyl-dimethylazanium;methanesulfonic acid is CCCCCCCCCCCC[N+](C)(C)CC.CS(=O)(=O)O.
What is the InChIKey of dodecyl-ethyl-dimethylazanium;methanesulfonic acid?
The InChIKey is AZRTWXAIYRCDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.CH4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of dodecyl-ethyl-dimethylazanium;methanesulfonic acid?
dodecyl-ethyl-dimethylazanium;methanesulfonic acid has a molecular weight of 338.58 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-dimethylazanium;methanesulfonic acid is sourced from PubChem (CID 87724332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).