tributyl(sulfomethyl)azanium bromide

C13H30BrNO3S — CID 175342911

IUPACtributyl(sulfomethyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CS(=O)(=O)O.[Br-]
InChIInChI=1S/C13H29NO3S.BrH/c1-4-7-10-14(11-8-5-2,12-9-6-3)13-18(15,16)17;/h4-13H2,1-3H3;1H
InChIKeyLRBQTCGBOKTSEB-UHFFFAOYSA-N
MW360.36 g/mol
LogP0.05
Rot. Bonds11

About tributyl(sulfomethyl)azanium bromide

tributyl(sulfomethyl)azanium bromide (PubChem CID 175342911) has the molecular formula C13H30BrNO3S and a molecular weight of 360.36 g/mol. Its IUPAC name is tributyl(sulfomethyl)azanium bromide.

Molecular Properties

Compound Nametributyl(sulfomethyl)azanium bromide
PubChem CID175342911
Molecular FormulaC13H30BrNO3S
Molecular Weight360.36 g/mol
Exact Mass359.11
IUPAC Nametributyl(sulfomethyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CS(=O)(=O)O.[Br-]
InChIInChI=1S/C13H29NO3S.BrH/c1-4-7-10-14(11-8-5-2,12-9-6-3)13-18(15,16)17;/h4-13H2,1-3H3;1H
InChIKeyLRBQTCGBOKTSEB-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
hydrogen sulfate;tetrabutylazanium
CID 520578
ethanesulfonic acid;tetrahexylazanium
CID 87092635
sulfoazanide;tetrabutylazanium
CID 88740579
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
tetrabutylazanium;urea;bromide
CID 158111645
ethanesulfonic acid;pentane
CID 174496196
butane-1-sulfonic acid;sulfane
CID 174687882
potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
CID 173021966

Frequently Asked Questions

What is the IUPAC name of tributyl(sulfomethyl)azanium bromide?
The IUPAC name of tributyl(sulfomethyl)azanium bromide (CID 175342911) is tributyl(sulfomethyl)azanium bromide.
What is the SMILES notation for tributyl(sulfomethyl)azanium bromide?
The canonical SMILES for tributyl(sulfomethyl)azanium bromide is CCCC[N+](CCCC)(CCCC)CS(=O)(=O)O.[Br-].
What is the InChIKey of tributyl(sulfomethyl)azanium bromide?
The InChIKey is LRBQTCGBOKTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S.BrH/c1-4-7-10-14(11-8-5-2,12-9-6-3)13-18(15,16)17;/h4-13H2,1-3H3;1H.
What are the key properties of tributyl(sulfomethyl)azanium bromide?
tributyl(sulfomethyl)azanium bromide has a molecular weight of 360.36 g/mol, XLogP of 0.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(sulfomethyl)azanium bromide is sourced from PubChem (CID 175342911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).