[hexadecyl(dimethyl)azaniumyl]methanesulfonate

C19H41NO3S — CID 172765002

IUPAC[hexadecyl(dimethyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)19-24(21,22)23/h4-19H2,1-3H3
InChIKeyMERYHQJJYUEDCK-UHFFFAOYSA-N
MW363.61 g/mol
LogP5.05
Rot. Bonds17

About [hexadecyl(dimethyl)azaniumyl]methanesulfonate

[hexadecyl(dimethyl)azaniumyl]methanesulfonate (PubChem CID 172765002) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is [hexadecyl(dimethyl)azaniumyl]methanesulfonate.

Molecular Properties

Compound Name[hexadecyl(dimethyl)azaniumyl]methanesulfonate
PubChem CID172765002
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name[hexadecyl(dimethyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)19-24(21,22)23/h4-19H2,1-3H3
InChIKeyMERYHQJJYUEDCK-UHFFFAOYSA-N
XLogP5.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 55.05
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

[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
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
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908

Frequently Asked Questions

What is the IUPAC name of [hexadecyl(dimethyl)azaniumyl]methanesulfonate?
The IUPAC name of [hexadecyl(dimethyl)azaniumyl]methanesulfonate (CID 172765002) is [hexadecyl(dimethyl)azaniumyl]methanesulfonate.
What is the SMILES notation for [hexadecyl(dimethyl)azaniumyl]methanesulfonate?
The canonical SMILES for [hexadecyl(dimethyl)azaniumyl]methanesulfonate is CCCCCCCCCCCCCCCC[N+](C)(C)CS(=O)(=O)[O-].
What is the InChIKey of [hexadecyl(dimethyl)azaniumyl]methanesulfonate?
The InChIKey is MERYHQJJYUEDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)19-24(21,22)23/h4-19H2,1-3H3.
What are the key properties of [hexadecyl(dimethyl)azaniumyl]methanesulfonate?
[hexadecyl(dimethyl)azaniumyl]methanesulfonate has a molecular weight of 363.61 g/mol, XLogP of 5.05, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hexadecyl(dimethyl)azaniumyl]methanesulfonate is sourced from PubChem (CID 172765002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).