3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C20H43NO4S — CID 172838787

IUPAC3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2,3)18-20(22)19-26(23,24)25/h20,22H,4-19H2,1-3H3
InChIKeyWNAYWULQAXJNCW-UHFFFAOYSA-N
MW393.63 g/mol
LogP4.06
Rot. Bonds18

About 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 172838787) has the molecular formula C20H43NO4S and a molecular weight of 393.63 g/mol. Its IUPAC name is 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID172838787
Molecular FormulaC20H43NO4S
Molecular Weight393.63 g/mol
Exact Mass393.29
IUPAC Name3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2,3)18-20(22)19-26(23,24)25/h20,22H,4-19H2,1-3H3
InChIKeyWNAYWULQAXJNCW-UHFFFAOYSA-N
XLogP4.06
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 88774237
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
CID 177498037
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
1-[dimethyl(tetradecyl)azaniumyl]propane-2-sulfonate
CID 172766429
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
magnesium bis(2-hydroxyoctadecane-1-sulfonate)
CID 122611149
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
didecyl(dimethyl)azanium sulfate
CID 21195390
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 172838787) is 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is WNAYWULQAXJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2,3)18-20(22)19-26(23,24)25/h20,22H,4-19H2,1-3H3.
What are the key properties of 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 393.63 g/mol, XLogP of 4.06, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 172838787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).