2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid

C20H39NO4S — CID 6437033

IUPAC2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-
InChIKeyKOGRJTUIKPMZEJ-KTKRTIGZSA-N
MW389.60 g/mol
LogP5.03
Rot. Bonds18

About 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid

2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid (PubChem CID 6437033) has the molecular formula C20H39NO4S and a molecular weight of 389.60 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
PubChem CID6437033
Molecular FormulaC20H39NO4S
Molecular Weight389.60 g/mol
Exact Mass389.26
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-
InChIKeyKOGRJTUIKPMZEJ-KTKRTIGZSA-N
XLogP5.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 55.03
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-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
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-(hexanoylamino)ethanesulfonic acid
CID 2245940
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
(Z)-N-dodecyldocos-13-enamide
CID 87733981
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
(E)-N-pentadecyloctadec-9-enamide
CID 166963229

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid (CID 6437033) is 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
The InChIKey is KOGRJTUIKPMZEJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid has a molecular weight of 389.60 g/mol, XLogP of 5.03, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 6437033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).