trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide

C22H48BrNO2S2 — CID 71752782

IUPACtrihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C22H48NO2S2.BrH/c1-5-8-11-14-18-23(19-15-12-9-6-2,20-16-13-10-7-3)21-17-22-26-27(4,24)25;/h5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyULTJTXDFTJXMSH-UHFFFAOYSA-M
MW502.67 g/mol
LogP3.63
Rot. Bonds20

About trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide

trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide (PubChem CID 71752782) has the molecular formula C22H48BrNO2S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide.

Molecular Properties

Compound Nametrihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
PubChem CID71752782
Molecular FormulaC22H48BrNO2S2
Molecular Weight502.67 g/mol
Exact Mass501.23
IUPAC Nametrihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C22H48NO2S2.BrH/c1-5-8-11-14-18-23(19-15-12-9-6-2,20-16-13-10-7-3)21-17-22-26-27(4,24)25;/h5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyULTJTXDFTJXMSH-UHFFFAOYSA-M
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 53.63
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
triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 46783166
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
CID 4099917
dodecyl(tripentyl)azanium bromide
CID 87778568
bis(tetrahexylazanium) dibromide
CID 172733751
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
diethyl-heptyl-octylazanium bromide
CID 88763250
triethyl(tetracosyl)azanium bromide
CID 153322859

Frequently Asked Questions

What is the IUPAC name of trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide?
The IUPAC name of trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide (CID 71752782) is trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide.
What is the SMILES notation for trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide?
The canonical SMILES for trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCSS(C)(=O)=O.[Br-].
What is the InChIKey of trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide?
The InChIKey is ULTJTXDFTJXMSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO2S2.BrH/c1-5-8-11-14-18-23(19-15-12-9-6-2,20-16-13-10-7-3)21-17-22-26-27(4,24)25;/h5-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide?
trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide has a molecular weight of 502.67 g/mol, XLogP of 3.63, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide is sourced from PubChem (CID 71752782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).