sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate

C15H32NNaO4S — CID 23684839

IUPACsodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCC(O)CN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H33NO4S.Na/c1-3-4-5-6-7-8-9-10-11-15(17)14-16(2)12-13-21(18,19)20;/h15,17H,3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyNJMPEXWBVINCAY-UHFFFAOYSA-M
MW345.48 g/mol
LogP-0.64
Rot. Bonds14

About sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate

sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate (PubChem CID 23684839) has the molecular formula C15H32NNaO4S and a molecular weight of 345.48 g/mol. Its IUPAC name is sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate
PubChem CID23684839
Molecular FormulaC15H32NNaO4S
Molecular Weight345.48 g/mol
Exact Mass345.19
IUPAC Namesodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCC(O)CN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H33NO4S.Na/c1-3-4-5-6-7-8-9-10-11-15(17)14-16(2)12-13-21(18,19)20;/h15,17H,3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyNJMPEXWBVINCAY-UHFFFAOYSA-M
XLogP-0.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
Hexadecyl(2-hydroxy-3-sulphonatopropyl)dimethylammonium
CID 110994
3-(Decyl-methyl-octylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 3045257
3-[Dimethyl(tetradecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 19025204
Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate
CID 140582947
Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate
CID 140582948
2-Hydroxy-3-sulfopropyloctadecylamine
CID 129728133
Disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
CID 170847644
Disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate
CID 170847648
Hexadecyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 110995

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate (CID 23684839) is sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate is CCCCCCCCCCC(O)CN(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate?
The InChIKey is NJMPEXWBVINCAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33NO4S.Na/c1-3-4-5-6-7-8-9-10-11-15(17)14-16(2)12-13-21(18,19)20;/h15,17H,3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate?
sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate has a molecular weight of 345.48 g/mol, XLogP of -0.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-hydroxydodecyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 23684839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).