4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid

C22H43NO4S — CID 101284550

IUPAC4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C22H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-28(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
InChIKeyULYIOBFAPPEIFY-KTKRTIGZSA-N
MW417.66 g/mol
LogP5.81
Rot. Bonds20

About 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid

4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid (PubChem CID 101284550) has the molecular formula C22H43NO4S and a molecular weight of 417.66 g/mol. Its IUPAC name is 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
PubChem CID101284550
Molecular FormulaC22H43NO4S
Molecular Weight417.66 g/mol
Exact Mass417.29
IUPAC Name4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C22H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-28(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
InChIKeyULYIOBFAPPEIFY-KTKRTIGZSA-N
XLogP5.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 55.81
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

3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
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-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid?
The IUPAC name of 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid (CID 101284550) is 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid?
The InChIKey is ULYIOBFAPPEIFY-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-28(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-.
What are the key properties of 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid?
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid has a molecular weight of 417.66 g/mol, XLogP of 5.81, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 101284550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).