2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate

C22H36NO4S- — CID 119058188

IUPAC2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-1/b7-6-,10-9-,13-12-,16-15-
InChIKeyYUNYSWCRLRYOPO-DOFZRALJSA-M
MW410.60 g/mol
LogP4.79
Rot. Bonds17

About 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate

2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate (PubChem CID 119058188) has the molecular formula C22H36NO4S- and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate
PubChem CID119058188
Molecular FormulaC22H36NO4S-
Molecular Weight410.60 g/mol
Exact Mass410.24
IUPAC Name2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-1/b7-6-,10-9-,13-12-,16-15-
InChIKeyYUNYSWCRLRYOPO-DOFZRALJSA-M
XLogP4.79
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate with MolForge

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Related Compounds

2-(((5Z,8Z,11Z,14Z)-1-Oxo-5,8,11,14-eicosatetraen-1-yl)amino)ethanesulfonic acid
CID 42607331
N-Oleoyl taurine
CID 6437033
N-Nervonoyl Taurine
CID 71684549
Sodium 2-oleamido-1-ethanesulfonate
CID 23665636
2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid
CID 134150562
sodium (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonate
CID 118256705
N-Linoleoyl taurine
CID 52922081
N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-)
CID 121232667
N-oleoyltaurine(1-)
CID 145944429
N-nervonoyltaurine(1-)
CID 145944466
2-(Icosa-5,8,11,14-tetraenoylamino)ethanesulfonic acid
CID 53442597
N-(9Z-nonadecenoyl) taurine
CID 132006094

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate (CID 119058188) is 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate?
The InChIKey is YUNYSWCRLRYOPO-DOFZRALJSA-M. The full InChI is InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-1/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate?
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate has a molecular weight of 410.60 g/mol, XLogP of 4.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonate is sourced from PubChem (CID 119058188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).