2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

C28H51NO5S — CID 110188153

IUPAC2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H44NO2.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJOONGBOBUJEONT-UHFFFAOYSA-M
MW513.79 g/mol
LogP6.62
Rot. Bonds18

About 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (PubChem CID 110188153) has the molecular formula C28H51NO5S and a molecular weight of 513.79 g/mol. Its IUPAC name is 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
PubChem CID110188153
Molecular FormulaC28H51NO5S
Molecular Weight513.79 g/mol
Exact Mass513.35
IUPAC Name2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H44NO2.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJOONGBOBUJEONT-UHFFFAOYSA-M
XLogP6.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.79
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate 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

2-[chloro-[(2R)-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium;4-methylbenzenesulfonate
CID 10748191
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
CID 86584292
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (CID 110188153) is 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is JOONGBOBUJEONT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 513.79 g/mol, XLogP of 6.62, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 110188153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).