3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate

C16H35NO3S — CID 177400937

IUPAC3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)15-13-16-21(18,19)20/h4-16H2,1-3H3
InChIKeyXLTFPWGWHUQYRW-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.53
Rot. Bonds14

About 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate (PubChem CID 177400937) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
PubChem CID177400937
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Name3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)15-13-16-21(18,19)20/h4-16H2,1-3H3
InChIKeyXLTFPWGWHUQYRW-UHFFFAOYSA-N
XLogP3.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.53
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

3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
didecyl(dimethyl)azanium sulfate
CID 21195390
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate (CID 177400937) is 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate is CCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XLTFPWGWHUQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)15-13-16-21(18,19)20/h4-16H2,1-3H3.
What are the key properties of 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate has a molecular weight of 321.53 g/mol, XLogP of 3.53, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 177400937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).