icosane-9-sulfonic acid;prop-2-en-1-amine

C23H49NO3S — CID 175529168

IUPACicosane-9-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCC(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H42O3S.C3H7N/c1-3-5-7-9-11-12-13-15-17-19-20(24(21,22)23)18-16-14-10-8-6-4-2;1-2-3-4/h20H,3-19H2,1-2H3,(H,21,22,23);2H,1,3-4H2
InChIKeyQERGRGXLKZLZNS-UHFFFAOYSA-N
MW419.72 g/mol
LogP7.05
Rot. Bonds19

About icosane-9-sulfonic acid;prop-2-en-1-amine

icosane-9-sulfonic acid;prop-2-en-1-amine (PubChem CID 175529168) has the molecular formula C23H49NO3S and a molecular weight of 419.72 g/mol. Its IUPAC name is icosane-9-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Nameicosane-9-sulfonic acid;prop-2-en-1-amine
PubChem CID175529168
Molecular FormulaC23H49NO3S
Molecular Weight419.72 g/mol
Exact Mass419.34
IUPAC Nameicosane-9-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCC(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H42O3S.C3H7N/c1-3-5-7-9-11-12-13-15-17-19-20(24(21,22)23)18-16-14-10-8-6-4-2;1-2-3-4/h20H,3-19H2,1-2H3,(H,21,22,23);2H,1,3-4H2
InChIKeyQERGRGXLKZLZNS-UHFFFAOYSA-N
XLogP7.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.72
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
1-aminopentadecane-2-sulfonic acid
CID 19067551
nonane-5-sulfonic acid
CID 22325204
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
CID 87946093
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828

Frequently Asked Questions

What is the IUPAC name of icosane-9-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of icosane-9-sulfonic acid;prop-2-en-1-amine (CID 175529168) is icosane-9-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for icosane-9-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for icosane-9-sulfonic acid;prop-2-en-1-amine is C=CCN.CCCCCCCCCCCC(CCCCCCCC)S(=O)(=O)O.
What is the InChIKey of icosane-9-sulfonic acid;prop-2-en-1-amine?
The InChIKey is QERGRGXLKZLZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3S.C3H7N/c1-3-5-7-9-11-12-13-15-17-19-20(24(21,22)23)18-16-14-10-8-6-4-2;1-2-3-4/h20H,3-19H2,1-2H3,(H,21,22,23);2H,1,3-4H2.
What are the key properties of icosane-9-sulfonic acid;prop-2-en-1-amine?
icosane-9-sulfonic acid;prop-2-en-1-amine has a molecular weight of 419.72 g/mol, XLogP of 7.05, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-9-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175529168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).