2-(tetracos-15-enoylamino)ethanesulfonic acid

C26H51NO4S — CID 53394525

IUPAC2-(tetracos-15-enoylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyQIEYQUYASMRRHE-UHFFFAOYSA-N
MW473.76 g/mol
LogP7.37
Rot. Bonds24

About 2-(tetracos-15-enoylamino)ethanesulfonic acid

2-(tetracos-15-enoylamino)ethanesulfonic acid (PubChem CID 53394525) has the molecular formula C26H51NO4S and a molecular weight of 473.76 g/mol. Its IUPAC name is 2-(tetracos-15-enoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(tetracos-15-enoylamino)ethanesulfonic acid
PubChem CID53394525
Molecular FormulaC26H51NO4S
Molecular Weight473.76 g/mol
Exact Mass473.35
IUPAC Name2-(tetracos-15-enoylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyQIEYQUYASMRRHE-UHFFFAOYSA-N
XLogP7.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 57.37
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

2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of 2-(tetracos-15-enoylamino)ethanesulfonic acid?
The IUPAC name of 2-(tetracos-15-enoylamino)ethanesulfonic acid (CID 53394525) is 2-(tetracos-15-enoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(tetracos-15-enoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(tetracos-15-enoylamino)ethanesulfonic acid is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(tetracos-15-enoylamino)ethanesulfonic acid?
The InChIKey is QIEYQUYASMRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31).
What are the key properties of 2-(tetracos-15-enoylamino)ethanesulfonic acid?
2-(tetracos-15-enoylamino)ethanesulfonic acid has a molecular weight of 473.76 g/mol, XLogP of 7.37, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetracos-15-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 53394525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).