potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

C21H44KNO3S — CID 173121917

IUPACpotassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C21H43NO3S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);;/q;+1;-1/b11-10-;;
InChIKeyWXWMFBQYKSSDFJ-PQBRBDCOSA-N
MW429.75 g/mol
LogP2.96
Rot. Bonds19

About potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (PubChem CID 173121917) has the molecular formula C21H44KNO3S and a molecular weight of 429.75 g/mol. Its IUPAC name is potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Namepotassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
PubChem CID173121917
Molecular FormulaC21H44KNO3S
Molecular Weight429.75 g/mol
Exact Mass429.27
IUPAC Namepotassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C21H43NO3S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);;/q;+1;-1/b11-10-;;
InChIKeyWXWMFBQYKSSDFJ-PQBRBDCOSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170843362
CID 170843362
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
hexadec-4-ene-1-sulfonic acid
CID 54039350
tetradec-3-ene-1-sulfonic acid
CID 54404053
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
CID 173463847
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene
CID 87620248
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The IUPAC name of potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (CID 173121917) is potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.
What is the SMILES notation for potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The canonical SMILES for potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The InChIKey is WXWMFBQYKSSDFJ-PQBRBDCOSA-N. The full InChI is InChI=1S/C21H43NO3S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);;/q;+1;-1/b11-10-;;.
What are the key properties of potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid has a molecular weight of 429.75 g/mol, XLogP of 2.96, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is sourced from PubChem (CID 173121917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).