2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate

C20H43NO3S — CID 89239735

IUPAC2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCC[NH+](C)CC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(3)18-20(5-2)19-25(22,23)24/h20H,4-19H2,1-3H3,(H,22,23,24)
InChIKeyZMPPUIUBRJBRQD-UHFFFAOYSA-N
MW377.64 g/mol
LogP3.77
Rot. Bonds18

About 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate

2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate (PubChem CID 89239735) has the molecular formula C20H43NO3S and a molecular weight of 377.64 g/mol. Its IUPAC name is 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate.

Molecular Properties

Compound Name2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate
PubChem CID89239735
Molecular FormulaC20H43NO3S
Molecular Weight377.64 g/mol
Exact Mass377.30
IUPAC Name2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCC[NH+](C)CC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(3)18-20(5-2)19-25(22,23)24/h20H,4-19H2,1-3H3,(H,22,23,24)
InChIKeyZMPPUIUBRJBRQD-UHFFFAOYSA-N
XLogP3.77
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[methyl(tetradecyl)azaniumyl]methyl]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

methyl-octyl-pentylazanium bromide
CID 139956021
docosyl-methyl-tetradecylazanium chloride
CID 141288943
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
methyl(dioctadecyl)azanium chlorite
CID 87492098
didecyl(methyl)azanium acetate
CID 122696251
2,2-dimethoxyethyl-dodecyl-methylazanium chloride
CID 139844928
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
ethyl-hexacosyl-methylazanium chloride
CID 87596133

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate?
The IUPAC name of 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate (CID 89239735) is 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate.
What is the SMILES notation for 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate?
The canonical SMILES for 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate is CCCCCCCCCCCCCC[NH+](C)CC(CC)CS(=O)(=O)[O-].
What is the InChIKey of 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate?
The InChIKey is ZMPPUIUBRJBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(3)18-20(5-2)19-25(22,23)24/h20H,4-19H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate?
2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate has a molecular weight of 377.64 g/mol, XLogP of 3.77, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate is sourced from PubChem (CID 89239735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).