azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid

C26H53N2O3S+ — CID 174462919

IUPACazane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.N
InChIInChI=1S/C19H42N.C7H8O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10);1H3/q+1;;
InChIKeyOTAQZEZVBQVWLB-UHFFFAOYSA-N
MW473.79 g/mol
LogP7.58
Rot. Bonds16

About azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid

azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid (PubChem CID 174462919) has the molecular formula C26H53N2O3S+ and a molecular weight of 473.79 g/mol. Its IUPAC name is azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
PubChem CID174462919
Molecular FormulaC26H53N2O3S+
Molecular Weight473.79 g/mol
Exact Mass473.38
IUPAC Nameazane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.N
InChIInChI=1S/C19H42N.C7H8O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10);1H3/q+1;;
InChIKeyOTAQZEZVBQVWLB-UHFFFAOYSA-N
XLogP7.58
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic 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

4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
CID 173074049
CID 173074049
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752

Frequently Asked Questions

What is the IUPAC name of azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The IUPAC name of azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid (CID 174462919) is azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The canonical SMILES for azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid is CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.N.
What is the InChIKey of azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The InChIKey is OTAQZEZVBQVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C7H8O3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10);1H3/q+1;;.
What are the key properties of azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid has a molecular weight of 473.79 g/mol, XLogP of 7.58, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174462919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).