2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid

C21H41NO4S — CID 54510106

IUPAC2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyYIMWAWYNUZMOAX-UHFFFAOYSA-N
MW403.63 g/mol
LogP5.27
Rot. Bonds18

About 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid

2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid (PubChem CID 54510106) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
PubChem CID54510106
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Name2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyYIMWAWYNUZMOAX-UHFFFAOYSA-N
XLogP5.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.27
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-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-methyl-N-nonyldecanamide
CID 141429494
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid (CID 54510106) is 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid is CCCCCCCCC=CCCCCCCC(C)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid?
The InChIKey is YIMWAWYNUZMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid?
2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid has a molecular weight of 403.63 g/mol, XLogP of 5.27, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 54510106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).