triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium

C13H31NS+2 — CID 21150151

IUPACtriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium
SMILESCC[S+](C)CCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H31NS/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4/h6-13H2,1-5H3/q+2
InChIKeyRQCFUMCQPUBBQR-UHFFFAOYSA-N
MW233.46 g/mol
LogP2.91
Rot. Bonds9

About triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium

triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium (PubChem CID 21150151) has the molecular formula C13H31NS+2 and a molecular weight of 233.46 g/mol. Its IUPAC name is triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium.

Molecular Properties

Compound Nametriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium
PubChem CID21150151
Molecular FormulaC13H31NS+2
Molecular Weight233.46 g/mol
Exact Mass233.22
IUPAC Nametriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium
SMILESCC[S+](C)CCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H31NS/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4/h6-13H2,1-5H3/q+2
InChIKeyRQCFUMCQPUBBQR-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium 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

triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
ethyl-hexyl-methylsulfanium
CID 117059410
triethyl(tetradecyl)azanium
CID 28911
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetracosyl)azanium bromide
CID 153322859
triethyl(icosyl)azanium chloride
CID 141198165
triethyl(tetradecyl)azanium iodide
CID 87777336
triethyl(tridecyl)azanium bromide
CID 14647396
docosyl(triethyl)azanium bromide
CID 71358281
docosyl(triethyl)azanium chloride
CID 42638705
triethyl(octyl)azanium hydroxide
CID 23496315

Frequently Asked Questions

What is the IUPAC name of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium?
The IUPAC name of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium (CID 21150151) is triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium.
What is the SMILES notation for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium?
The canonical SMILES for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium is CC[S+](C)CCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium?
The InChIKey is RQCFUMCQPUBBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NS/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4/h6-13H2,1-5H3/q+2.
What are the key properties of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium?
triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium has a molecular weight of 233.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium is sourced from PubChem (CID 21150151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).