3-azaniumyl-4-oxoicosane-3-sulfonate

C20H41NO4S — CID 141339730

IUPAC3-azaniumyl-4-oxoicosane-3-sulfonate
SMILESCCCCCCCCCCCCCCCCC(=O)C([NH3+])(CC)S(=O)(=O)[O-]
InChIInChI=1S/C20H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(21,4-2)26(23,24)25/h3-18,21H2,1-2H3,(H,23,24,25)
InChIKeyHXFILACRMMQBCO-UHFFFAOYSA-N
MW391.62 g/mol
LogP4.32
Rot. Bonds18

About 3-azaniumyl-4-oxoicosane-3-sulfonate

3-azaniumyl-4-oxoicosane-3-sulfonate (PubChem CID 141339730) has the molecular formula C20H41NO4S and a molecular weight of 391.62 g/mol. Its IUPAC name is 3-azaniumyl-4-oxoicosane-3-sulfonate.

Molecular Properties

Compound Name3-azaniumyl-4-oxoicosane-3-sulfonate
PubChem CID141339730
Molecular FormulaC20H41NO4S
Molecular Weight391.62 g/mol
Exact Mass391.28
IUPAC Name3-azaniumyl-4-oxoicosane-3-sulfonate
SMILESCCCCCCCCCCCCCCCCC(=O)C([NH3+])(CC)S(=O)(=O)[O-]
InChIInChI=1S/C20H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(21,4-2)26(23,24)25/h3-18,21H2,1-2H3,(H,23,24,25)
InChIKeyHXFILACRMMQBCO-UHFFFAOYSA-N
XLogP4.32
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.62
LogP ≤ 54.32
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

sodium 1-hydroxy-2-methyl-3-oxooctadecane-2-sulfonate
CID 118167561
sodium 1-hydroxy-2-methyl-3-oxoicosane-2-sulfonate
CID 87431853
3-ethyl-3-hydroxydecan-4-one
CID 103446891
potassium 1-oxoundecane-1-sulfonate
CID 175528830
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
aluminum;magnesium;octadecanoate;sulfate
CID 158620675
3-amino-3-methylhexadecan-4-one
CID 116590430
aluminum;octadecanoate;sulfate;hydrate
CID 175403950

Frequently Asked Questions

What is the IUPAC name of 3-azaniumyl-4-oxoicosane-3-sulfonate?
The IUPAC name of 3-azaniumyl-4-oxoicosane-3-sulfonate (CID 141339730) is 3-azaniumyl-4-oxoicosane-3-sulfonate.
What is the SMILES notation for 3-azaniumyl-4-oxoicosane-3-sulfonate?
The canonical SMILES for 3-azaniumyl-4-oxoicosane-3-sulfonate is CCCCCCCCCCCCCCCCC(=O)C([NH3+])(CC)S(=O)(=O)[O-].
What is the InChIKey of 3-azaniumyl-4-oxoicosane-3-sulfonate?
The InChIKey is HXFILACRMMQBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(21,4-2)26(23,24)25/h3-18,21H2,1-2H3,(H,23,24,25).
What are the key properties of 3-azaniumyl-4-oxoicosane-3-sulfonate?
3-azaniumyl-4-oxoicosane-3-sulfonate has a molecular weight of 391.62 g/mol, XLogP of 4.32, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumyl-4-oxoicosane-3-sulfonate is sourced from PubChem (CID 141339730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).