3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C21H45NO4S — CID 163657149

IUPAC3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)19-21(23)20-27(24,25)26/h21,23H,4-20H2,1-3H3
InChIKeyIRFUGFIHKBVUQA-UHFFFAOYSA-N
MW407.66 g/mol
LogP4.45
Rot. Bonds19

About 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 163657149) has the molecular formula C21H45NO4S and a molecular weight of 407.66 g/mol. Its IUPAC name is 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID163657149
Molecular FormulaC21H45NO4S
Molecular Weight407.66 g/mol
Exact Mass407.31
IUPAC Name3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)19-21(23)20-27(24,25)26/h21,23H,4-20H2,1-3H3
InChIKeyIRFUGFIHKBVUQA-UHFFFAOYSA-N
XLogP4.45
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 54.45
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

Lauryl Hydroxysultaine
CID 114474
Dodecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 114475
Disodium lauriminobishydroxypropylsulfonate
CID 71586802
Bis(2-hydroxypropyl)methyl(octadecyl)ammonium methyl sulphate
CID 44149282
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
Dodecyl(2-hydroxyethyl)dimethylammonium methanesulphonate
CID 3020111
3-(Decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 3045257
3-[Dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 19025204
(2-Hydroxypropyl)methyldi(octadecyl)ammonium methyl sulphate
CID 21149708
Didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 123690233
Sulfohexyl diethanolamine
CID 129712269
Sulfooctyl diethanolamine
CID 129712280

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 163657149) is 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is IRFUGFIHKBVUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)19-21(23)20-27(24,25)26/h21,23H,4-20H2,1-3H3.
What are the key properties of 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 407.66 g/mol, XLogP of 4.45, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 163657149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).