2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid

C20H35NO4S — CID 171117146

IUPAC2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-,13-12-
InChIKeyMWTKTHSMKWCXQZ-QNEBEIHSSA-N
MW385.57 g/mol
LogP4.58
Rot. Bonds16

About 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid

2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid (PubChem CID 171117146) has the molecular formula C20H35NO4S and a molecular weight of 385.57 g/mol. Its IUPAC name is 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
PubChem CID171117146
Molecular FormulaC20H35NO4S
Molecular Weight385.57 g/mol
Exact Mass385.23
IUPAC Name2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-,13-12-
InChIKeyMWTKTHSMKWCXQZ-QNEBEIHSSA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.58
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'}

Analyze 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid with MolForge

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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-(hexanoylamino)ethanesulfonic acid
CID 2245940
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
N-hexyloctadec-9-enamide
CID 57210632
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-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid (CID 171117146) is 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid?
The InChIKey is MWTKTHSMKWCXQZ-QNEBEIHSSA-N. The full InChI is InChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-,13-12-.
What are the key properties of 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid?
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid has a molecular weight of 385.57 g/mol, XLogP of 4.58, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 171117146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).