3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate

C22H47NO4S — CID 3045257

IUPAC3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO4S/c1-4-6-8-10-12-13-15-17-19-23(3,18-16-14-11-9-7-5-2)20-22(24)21-28(25,26)27/h22,24H,4-21H2,1-3H3
InChIKeyBEMNDJYDCXUPAK-UHFFFAOYSA-N
MW421.69 g/mol
LogP4.84
Rot. Bonds20

About 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate

3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate (PubChem CID 3045257) has the molecular formula C22H47NO4S and a molecular weight of 421.69 g/mol. Its IUPAC name is 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
PubChem CID3045257
Molecular FormulaC22H47NO4S
Molecular Weight421.69 g/mol
Exact Mass421.32
IUPAC Name3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO4S/c1-4-6-8-10-12-13-15-17-19-23(3,18-16-14-11-9-7-5-2)20-22(24)21-28(25,26)27/h22,24H,4-21H2,1-3H3
InChIKeyBEMNDJYDCXUPAK-UHFFFAOYSA-N
XLogP4.84
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 54.84
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
3-[Diethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 163657149
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
Dodecyl(2-hydroxyethyl)dimethylammonium methanesulphonate
CID 3020111
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-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate (CID 3045257) is 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate is CCCCCCCCCC[N+](C)(CCCCCCCC)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate?
The InChIKey is BEMNDJYDCXUPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO4S/c1-4-6-8-10-12-13-15-17-19-23(3,18-16-14-11-9-7-5-2)20-22(24)21-28(25,26)27/h22,24H,4-21H2,1-3H3.
What are the key properties of 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate?
3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate has a molecular weight of 421.69 g/mol, XLogP of 4.84, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 3045257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).