triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide

C13H30BrNO2S2 — CID 46783166

IUPACtriethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C13H30NO2S2.BrH/c1-5-14(6-2,7-3)12-10-8-9-11-13-17-18(4,15)16;/h5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyNMTKONNSRKDPBO-UHFFFAOYSA-M
MW376.43 g/mol
LogP0.12
Rot. Bonds11

About triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide

triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide (PubChem CID 46783166) has the molecular formula C13H30BrNO2S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide.

Molecular Properties

Compound Nametriethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
PubChem CID46783166
Molecular FormulaC13H30BrNO2S2
Molecular Weight376.43 g/mol
Exact Mass375.09
IUPAC Nametriethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C13H30NO2S2.BrH/c1-5-14(6-2,7-3)12-10-8-9-11-13-17-18(4,15)16;/h5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyNMTKONNSRKDPBO-UHFFFAOYSA-M
XLogP0.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trihexyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 57369205
trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
CID 71752782
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
CID 4099917
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
triethyl(tetracosyl)azanium bromide
CID 153322859
docosyl(triethyl)azanium bromide
CID 71358281
triethyl(tridecyl)azanium bromide
CID 14647396
1,2-bis(methylsulfonylsulfanyl)ethane
CID 564320

Frequently Asked Questions

What is the IUPAC name of triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide?
The IUPAC name of triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide (CID 46783166) is triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide.
What is the SMILES notation for triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide?
The canonical SMILES for triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide is CC[N+](CC)(CC)CCCCCCSS(C)(=O)=O.[Br-].
What is the InChIKey of triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide?
The InChIKey is NMTKONNSRKDPBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30NO2S2.BrH/c1-5-14(6-2,7-3)12-10-8-9-11-13-17-18(4,15)16;/h5-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide?
triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide has a molecular weight of 376.43 g/mol, XLogP of 0.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide is sourced from PubChem (CID 46783166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).