sodium 2-(18-oxoicosanoylamino)ethyl sulfate

C22H42NNaO6S — CID 175694869

IUPACsodium 2-(18-oxoicosanoylamino)ethyl sulfate
SMILESCCC(=O)CCCCCCCCCCCCCCCCC(=O)NCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO6S.Na/c1-2-21(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(25)23-19-20-29-30(26,27)28;/h2-20H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1
InChIKeyUKIRQBIYAROJNZ-UHFFFAOYSA-M
MW471.64 g/mol
LogP1.80
Rot. Bonds22

About sodium 2-(18-oxoicosanoylamino)ethyl sulfate

sodium 2-(18-oxoicosanoylamino)ethyl sulfate (PubChem CID 175694869) has the molecular formula C22H42NNaO6S and a molecular weight of 471.64 g/mol. Its IUPAC name is sodium 2-(18-oxoicosanoylamino)ethyl sulfate.

Molecular Properties

Compound Namesodium 2-(18-oxoicosanoylamino)ethyl sulfate
PubChem CID175694869
Molecular FormulaC22H42NNaO6S
Molecular Weight471.64 g/mol
Exact Mass471.26
IUPAC Namesodium 2-(18-oxoicosanoylamino)ethyl sulfate
SMILESCCC(=O)CCCCCCCCCCCCCCCCC(=O)NCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO6S.Na/c1-2-21(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(25)23-19-20-29-30(26,27)28;/h2-20H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1
InChIKeyUKIRQBIYAROJNZ-UHFFFAOYSA-M
XLogP1.80
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
CID 165390323
8-oxo-N-propyldecanamide
CID 156819961
2-(decanoylamino)ethyl hydrogen sulfate
CID 13257981
CID 170842909
CID 170842909
N-(4-oxohexyl)octadecanamide
CID 90448629
N-(4-oxohexyl)pentadecanamide
CID 170421941
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-6-oxooctanamide
CID 162766798
N-(6-oxooctyl)-4-propoxybutanamide
CID 170362710
sodium (11-oxododecanoylamino)methyl sulfate
CID 175694995
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
N-[2-[2-(2,8-dioxodecoxy)ethoxy]ethyl]propanamide
CID 58079400
hexakis(17-[2-(4-oxohexoxy)ethoxy]heptadecane-2,15-dione);pentakis(15-[2-(4-oxohexoxy)ethoxy]pentadecane-2,13-dione);10-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]dodecanamide
CID 157129322

Frequently Asked Questions

What is the IUPAC name of sodium 2-(18-oxoicosanoylamino)ethyl sulfate?
The IUPAC name of sodium 2-(18-oxoicosanoylamino)ethyl sulfate (CID 175694869) is sodium 2-(18-oxoicosanoylamino)ethyl sulfate.
What is the SMILES notation for sodium 2-(18-oxoicosanoylamino)ethyl sulfate?
The canonical SMILES for sodium 2-(18-oxoicosanoylamino)ethyl sulfate is CCC(=O)CCCCCCCCCCCCCCCCC(=O)NCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(18-oxoicosanoylamino)ethyl sulfate?
The InChIKey is UKIRQBIYAROJNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43NO6S.Na/c1-2-21(24)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(25)23-19-20-29-30(26,27)28;/h2-20H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-(18-oxoicosanoylamino)ethyl sulfate?
sodium 2-(18-oxoicosanoylamino)ethyl sulfate has a molecular weight of 471.64 g/mol, XLogP of 1.80, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(18-oxoicosanoylamino)ethyl sulfate is sourced from PubChem (CID 175694869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).