2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid

C21H37NO4S — CID 134150562

IUPAC2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H37NO4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)21(23)22-15-16-27(24,25)26/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,22,23)(H,24,25,26)/b18-11+,19-13+
InChIKeyCNFQYAZSAUSCOM-NWLVNBMCSA-N
MW399.60 g/mol
LogP4.83
Rot. Bonds13

About 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid

2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid (PubChem CID 134150562) has the molecular formula C21H37NO4S and a molecular weight of 399.60 g/mol. Its IUPAC name is 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid
PubChem CID134150562
Molecular FormulaC21H37NO4S
Molecular Weight399.60 g/mol
Exact Mass399.24
IUPAC Name2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H37NO4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)21(23)22-15-16-27(24,25)26/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,22,23)(H,24,25,26)/b18-11+,19-13+
InChIKeyCNFQYAZSAUSCOM-NWLVNBMCSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid 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
N-Linoleoyl taurine
CID 52922081
N-arachidonoyltaurine(1-)
CID 119058188
2-(Icosa-5,8,11,14-tetraenoylamino)ethanesulfonic acid
CID 53442597
N-(9Z-nonadecenoyl) taurine
CID 132006094
Sulfopropyl oleamide
CID 25018725
N-erucoyl taurine
CID 101283569
N-(14Z-tricosenoyl) taurine
CID 171120628
N-gondoyl taurine
CID 171120689
N-palmitoleoyltaurine
CID 170341159

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid (CID 134150562) is 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid?
The InChIKey is CNFQYAZSAUSCOM-NWLVNBMCSA-N. The full InChI is InChI=1S/C21H37NO4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)21(23)22-15-16-27(24,25)26/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,22,23)(H,24,25,26)/b18-11+,19-13+.
What are the key properties of 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid?
2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid has a molecular weight of 399.60 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134150562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).