2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid

C22H39NO3S — CID 173366498

IUPAC2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCNCCS(=O)(=O)O
InChIInChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-27(24,25)26/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,24,25,26)
InChIKeyPQIOJDCXARLEOE-UHFFFAOYSA-N
MW397.63 g/mol
LogP5.61
Rot. Bonds18

About 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid

2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid (PubChem CID 173366498) has the molecular formula C22H39NO3S and a molecular weight of 397.63 g/mol. Its IUPAC name is 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid
PubChem CID173366498
Molecular FormulaC22H39NO3S
Molecular Weight397.63 g/mol
Exact Mass397.27
IUPAC Name2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCNCCS(=O)(=O)O
InChIInChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-27(24,25)26/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,24,25,26)
InChIKeyPQIOJDCXARLEOE-UHFFFAOYSA-N
XLogP5.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid?
The IUPAC name of 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid (CID 173366498) is 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid?
The canonical SMILES for 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid is CCCCCC=CCC=CCC=CCC=CCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid?
The InChIKey is PQIOJDCXARLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-27(24,25)26/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,24,25,26).
What are the key properties of 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid?
2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid has a molecular weight of 397.63 g/mol, XLogP of 5.61, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid is sourced from PubChem (CID 173366498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).