1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate

C19H41NO3S — CID 172766429

IUPAC1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(C)S(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(3,4)18-19(2)24(21,22)23/h19H,5-18H2,1-4H3
InChIKeyMJIJFIAQTGAHQT-UHFFFAOYSA-N
MW363.61 g/mol
LogP4.70
Rot. Bonds16

About 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate

1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate (PubChem CID 172766429) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate.

Molecular Properties

Compound Name1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate
PubChem CID172766429
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(C)S(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(3,4)18-19(2)24(21,22)23/h19H,5-18H2,1-4H3
InChIKeyMJIJFIAQTGAHQT-UHFFFAOYSA-N
XLogP4.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 54.70
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

didecyl(dimethyl)azanium sulfate
CID 21195390
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029

Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate?
The IUPAC name of 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate (CID 172766429) is 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate.
What is the SMILES notation for 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate?
The canonical SMILES for 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate is CCCCCCCCCCCCCC[N+](C)(C)CC(C)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate?
The InChIKey is MJIJFIAQTGAHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(3,4)18-19(2)24(21,22)23/h19H,5-18H2,1-4H3.
What are the key properties of 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate?
1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate has a molecular weight of 363.61 g/mol, XLogP of 4.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate is sourced from PubChem (CID 172766429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).