[dodecyl(dimethyl)azaniumyl]methanesulfonate

C15H33NO3S — CID 44554182

IUPAC[dodecyl(dimethyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-20(17,18)19/h4-15H2,1-3H3
InChIKeyZNDACXZEOXVFNB-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.49
Rot. Bonds13

About [dodecyl(dimethyl)azaniumyl]methanesulfonate

[dodecyl(dimethyl)azaniumyl]methanesulfonate (PubChem CID 44554182) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is [dodecyl(dimethyl)azaniumyl]methanesulfonate.

Molecular Properties

Compound Name[dodecyl(dimethyl)azaniumyl]methanesulfonate
PubChem CID44554182
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name[dodecyl(dimethyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-20(17,18)19/h4-15H2,1-3H3
InChIKeyZNDACXZEOXVFNB-UHFFFAOYSA-N
XLogP3.49
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.49
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

[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
didecyl(dimethyl)azanium sulfate
CID 21195390
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523

Frequently Asked Questions

What is the IUPAC name of [dodecyl(dimethyl)azaniumyl]methanesulfonate?
The IUPAC name of [dodecyl(dimethyl)azaniumyl]methanesulfonate (CID 44554182) is [dodecyl(dimethyl)azaniumyl]methanesulfonate.
What is the SMILES notation for [dodecyl(dimethyl)azaniumyl]methanesulfonate?
The canonical SMILES for [dodecyl(dimethyl)azaniumyl]methanesulfonate is CCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-].
What is the InChIKey of [dodecyl(dimethyl)azaniumyl]methanesulfonate?
The InChIKey is ZNDACXZEOXVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15-20(17,18)19/h4-15H2,1-3H3.
What are the key properties of [dodecyl(dimethyl)azaniumyl]methanesulfonate?
[dodecyl(dimethyl)azaniumyl]methanesulfonate has a molecular weight of 307.50 g/mol, XLogP of 3.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dodecyl(dimethyl)azaniumyl]methanesulfonate is sourced from PubChem (CID 44554182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).