4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate

C22H45NO4S — CID 172786717

IUPAC4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)[N+](C)(CCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H45NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-18-22(24)23(3,19-5-2)20-16-17-21-28(25,26)27/h4-21H2,1-3H3
InChIKeyOZOMQBMTHAVNQC-UHFFFAOYSA-N
MW419.67 g/mol
LogP5.40
Rot. Bonds19

About 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate

4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate (PubChem CID 172786717) has the molecular formula C22H45NO4S and a molecular weight of 419.67 g/mol. Its IUPAC name is 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate
PubChem CID172786717
Molecular FormulaC22H45NO4S
Molecular Weight419.67 g/mol
Exact Mass419.31
IUPAC Name4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)[N+](C)(CCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H45NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-18-22(24)23(3,19-5-2)20-16-17-21-28(25,26)27/h4-21H2,1-3H3
InChIKeyOZOMQBMTHAVNQC-UHFFFAOYSA-N
XLogP5.40
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate 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

4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
potassium undecane-1-sulfonate
CID 23711356
potassium tridecane-1-sulfonate
CID 23711351
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948

Frequently Asked Questions

What is the IUPAC name of 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate?
The IUPAC name of 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate (CID 172786717) is 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate?
The canonical SMILES for 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate is CCCCCCCCCCCCCC(=O)[N+](C)(CCC)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate?
The InChIKey is OZOMQBMTHAVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-18-22(24)23(3,19-5-2)20-16-17-21-28(25,26)27/h4-21H2,1-3H3.
What are the key properties of 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate?
4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate has a molecular weight of 419.67 g/mol, XLogP of 5.40, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 172786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).