sodium 2-(octadecanoylamino)ethanesulfonate

C20H40NNaO4S — CID 23664344

IUPACsodium 2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyQMJPYGADZSEASQ-UHFFFAOYSA-M
MW413.60 g/mol
LogP1.91
Rot. Bonds19

About sodium 2-(octadecanoylamino)ethanesulfonate

sodium 2-(octadecanoylamino)ethanesulfonate (PubChem CID 23664344) has the molecular formula C20H40NNaO4S and a molecular weight of 413.60 g/mol. Its IUPAC name is sodium 2-(octadecanoylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(octadecanoylamino)ethanesulfonate
PubChem CID23664344
Molecular FormulaC20H40NNaO4S
Molecular Weight413.60 g/mol
Exact Mass413.26
IUPAC Namesodium 2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyQMJPYGADZSEASQ-UHFFFAOYSA-M
XLogP1.91
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trimethyl-λ4-sulfanyl)ethyl]octadecanamide
CID 141419716
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide
CID 141424024
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
sodium;hydride;N-propyldodecanamide
CID 172999662
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
CID 101283124
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
CID 101283114

Frequently Asked Questions

What is the IUPAC name of sodium 2-(octadecanoylamino)ethanesulfonate?
The IUPAC name of sodium 2-(octadecanoylamino)ethanesulfonate (CID 23664344) is sodium 2-(octadecanoylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(octadecanoylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(octadecanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(octadecanoylamino)ethanesulfonate?
The InChIKey is QMJPYGADZSEASQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(octadecanoylamino)ethanesulfonate?
sodium 2-(octadecanoylamino)ethanesulfonate has a molecular weight of 413.60 g/mol, XLogP of 1.91, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(octadecanoylamino)ethanesulfonate is sourced from PubChem (CID 23664344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).