2-(octadec-9-enylamino)ethanesulfonic acid

C20H41NO3S — CID 53394483

IUPAC2-(octadec-9-enylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)
InChIKeyXXWWMPQBFKPUSO-UHFFFAOYSA-N
MW375.62 g/mol
LogP5.50
Rot. Bonds19

About 2-(octadec-9-enylamino)ethanesulfonic acid

2-(octadec-9-enylamino)ethanesulfonic acid (PubChem CID 53394483) has the molecular formula C20H41NO3S and a molecular weight of 375.62 g/mol. Its IUPAC name is 2-(octadec-9-enylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(octadec-9-enylamino)ethanesulfonic acid
PubChem CID53394483
Molecular FormulaC20H41NO3S
Molecular Weight375.62 g/mol
Exact Mass375.28
IUPAC Name2-(octadec-9-enylamino)ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)
InChIKeyXXWWMPQBFKPUSO-UHFFFAOYSA-N
XLogP5.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.62
LogP ≤ 55.50
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 2-(octadec-9-enylamino)ethanesulfonic acid?
The IUPAC name of 2-(octadec-9-enylamino)ethanesulfonic acid (CID 53394483) is 2-(octadec-9-enylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(octadec-9-enylamino)ethanesulfonic acid?
The canonical SMILES for 2-(octadec-9-enylamino)ethanesulfonic acid is CCCCCCCCC=CCCCCCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-(octadec-9-enylamino)ethanesulfonic acid?
The InChIKey is XXWWMPQBFKPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24).
What are the key properties of 2-(octadec-9-enylamino)ethanesulfonic acid?
2-(octadec-9-enylamino)ethanesulfonic acid has a molecular weight of 375.62 g/mol, XLogP of 5.50, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enylamino)ethanesulfonic acid is sourced from PubChem (CID 53394483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).