sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate

C16H32NNaO5S — CID 88595969

IUPACsodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H33NO5S.Na/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(2)13-15(18)14-23(20,21)22;/h15,18H,3-14H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyPGSGGJBKACYVTF-UHFFFAOYSA-M
MW373.49 g/mol
LogP-0.72
Rot. Bonds14

About sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate

sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 88595969) has the molecular formula C16H32NNaO5S and a molecular weight of 373.49 g/mol. Its IUPAC name is sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate
PubChem CID88595969
Molecular FormulaC16H32NNaO5S
Molecular Weight373.49 g/mol
Exact Mass373.19
IUPAC Namesodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H33NO5S.Na/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(2)13-15(18)14-23(20,21)22;/h15,18H,3-14H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyPGSGGJBKACYVTF-UHFFFAOYSA-M
XLogP-0.72
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 5-0.72
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

N-(2-hydroxy-3-methoxypropyl)-N-methyldecanamide
CID 54993682
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
magnesium bis(2-hydroxyoctadecane-1-sulfonate)
CID 122611149

Frequently Asked Questions

What is the IUPAC name of sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate (CID 88595969) is sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCC(=O)N(C)CC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate?
The InChIKey is PGSGGJBKACYVTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33NO5S.Na/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(2)13-15(18)14-23(20,21)22;/h15,18H,3-14H2,1-2H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate?
sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 373.49 g/mol, XLogP of -0.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[dodecanoyl(methyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 88595969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).