3-(octadec-9-enylamino)propane-1-sulfonic acid

C21H43NO3S — CID 54193136

IUPAC3-(octadec-9-enylamino)propane-1-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25/h9-10,22H,2-8,11-21H2,1H3,(H,23,24,25)
InChIKeyPJWYXTSCXKEXAG-UHFFFAOYSA-N
MW389.65 g/mol
LogP5.89
Rot. Bonds20

About 3-(octadec-9-enylamino)propane-1-sulfonic acid

3-(octadec-9-enylamino)propane-1-sulfonic acid (PubChem CID 54193136) has the molecular formula C21H43NO3S and a molecular weight of 389.65 g/mol. Its IUPAC name is 3-(octadec-9-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(octadec-9-enylamino)propane-1-sulfonic acid
PubChem CID54193136
Molecular FormulaC21H43NO3S
Molecular Weight389.65 g/mol
Exact Mass389.30
IUPAC Name3-(octadec-9-enylamino)propane-1-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25/h9-10,22H,2-8,11-21H2,1H3,(H,23,24,25)
InChIKeyPJWYXTSCXKEXAG-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 55.89
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

Ethanesulfonic acid, 2-(methyl(9Z)-9-octadecen-1-ylamino)-, sodium salt (1:1)
CID 23665640
Sodium N-methyl-N-oleyltaurate
CID 71440206
Oleyl-methyltaurin
CID 6912864
Oleyltaurin
CID 87666866
Propane-2-sulfonic acid octadec-9-enyl-amide
CID 156025619
N-arachidonyl taurine
CID 140358912
CID 170843362
CID 170843362
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
3-[[(1R)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 126456395
(z)-N-(octadec-9-en-1-yl)ethenesulfonamide
CID 132280910

Frequently Asked Questions

What is the IUPAC name of 3-(octadec-9-enylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(octadec-9-enylamino)propane-1-sulfonic acid (CID 54193136) is 3-(octadec-9-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(octadec-9-enylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(octadec-9-enylamino)propane-1-sulfonic acid is CCCCCCCCC=CCCCCCCCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(octadec-9-enylamino)propane-1-sulfonic acid?
The InChIKey is PJWYXTSCXKEXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25/h9-10,22H,2-8,11-21H2,1H3,(H,23,24,25).
What are the key properties of 3-(octadec-9-enylamino)propane-1-sulfonic acid?
3-(octadec-9-enylamino)propane-1-sulfonic acid has a molecular weight of 389.65 g/mol, XLogP of 5.89, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadec-9-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 54193136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).