sodium 1-(octadecanoylamino)ethanesulfonic acid

C20H41NNaO4S+ — CID 20529853

IUPACsodium 1-(octadecanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21-19(2)26(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1
InChIKeyRQGJQGDSRNFGJJ-UHFFFAOYSA-N
MW414.61 g/mol
LogP2.60
Rot. Bonds18

About sodium 1-(octadecanoylamino)ethanesulfonic acid

sodium 1-(octadecanoylamino)ethanesulfonic acid (PubChem CID 20529853) has the molecular formula C20H41NNaO4S+ and a molecular weight of 414.61 g/mol. Its IUPAC name is sodium 1-(octadecanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Namesodium 1-(octadecanoylamino)ethanesulfonic acid
PubChem CID20529853
Molecular FormulaC20H41NNaO4S+
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Namesodium 1-(octadecanoylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21-19(2)26(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1
InChIKeyRQGJQGDSRNFGJJ-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
N-(1-hydroxyethyl)dodecanamide;sulfuric acid
CID 23284079
N-pentan-2-ylundecanamide
CID 173258559
N-butan-2-ylhexacosanamide
CID 163047877
N-octadecan-2-ylhexadecanamide
CID 87600664
N-butan-2-ylnonanamide
CID 4188803
N-heptan-2-yldodecanamide
CID 3484810
bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 23119748
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
N-pentan-3-yldocosanamide
CID 123339332
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948

Frequently Asked Questions

What is the IUPAC name of sodium 1-(octadecanoylamino)ethanesulfonic acid?
The IUPAC name of sodium 1-(octadecanoylamino)ethanesulfonic acid (CID 20529853) is sodium 1-(octadecanoylamino)ethanesulfonic acid.
What is the SMILES notation for sodium 1-(octadecanoylamino)ethanesulfonic acid?
The canonical SMILES for sodium 1-(octadecanoylamino)ethanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)NC(C)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1-(octadecanoylamino)ethanesulfonic acid?
The InChIKey is RQGJQGDSRNFGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21-19(2)26(23,24)25;/h19H,3-18H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1.
What are the key properties of sodium 1-(octadecanoylamino)ethanesulfonic acid?
sodium 1-(octadecanoylamino)ethanesulfonic acid has a molecular weight of 414.61 g/mol, XLogP of 2.60, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(octadecanoylamino)ethanesulfonic acid is sourced from PubChem (CID 20529853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).