2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid

C24H47NO3S — CID 173463847

IUPAC2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
SMILESCC=CCN(CCCCCCCCC=CCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C24H47NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(21-6-4-2)23-24-29(26,27)28/h4,6,12-13H,3,5,7-11,14-24H2,1-2H3,(H,26,27,28)
InChIKeyAFGOCYOVJVEBFL-UHFFFAOYSA-N
MW429.71 g/mol
LogP6.79
Rot. Bonds21

About 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid

2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid (PubChem CID 173463847) has the molecular formula C24H47NO3S and a molecular weight of 429.71 g/mol. Its IUPAC name is 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
PubChem CID173463847
Molecular FormulaC24H47NO3S
Molecular Weight429.71 g/mol
Exact Mass429.33
IUPAC Name2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
SMILESCC=CCN(CCCCCCCCC=CCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C24H47NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(21-6-4-2)23-24-29(26,27)28/h4,6,12-13H,3,5,7-11,14-24H2,1-2H3,(H,26,27,28)
InChIKeyAFGOCYOVJVEBFL-UHFFFAOYSA-N
XLogP6.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
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

lithium;N-[(E)-but-2-enyl]-N-octyloctan-1-amine;hydride
CID 174719657
CID 170843362
CID 170843362
N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide
CID 173009640
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027

Frequently Asked Questions

What is the IUPAC name of 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid (CID 173463847) is 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid is CC=CCN(CCCCCCCCC=CCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid?
The InChIKey is AFGOCYOVJVEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(21-6-4-2)23-24-29(26,27)28/h4,6,12-13H,3,5,7-11,14-24H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid?
2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid has a molecular weight of 429.71 g/mol, XLogP of 6.79, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid is sourced from PubChem (CID 173463847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).