methanesulfonate;tributyl(methyl)azanium

C14H33NO3S — CID 86183643

IUPACmethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.CH4O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLXQTUFCKDOUHOZ-UHFFFAOYSA-M
MW295.49 g/mol
LogP2.99
Rot. Bonds9

About methanesulfonate;tributyl(methyl)azanium

methanesulfonate;tributyl(methyl)azanium (PubChem CID 86183643) has the molecular formula C14H33NO3S and a molecular weight of 295.49 g/mol. Its IUPAC name is methanesulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Namemethanesulfonate;tributyl(methyl)azanium
PubChem CID86183643
Molecular FormulaC14H33NO3S
Molecular Weight295.49 g/mol
Exact Mass295.22
IUPAC Namemethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.CH4O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLXQTUFCKDOUHOZ-UHFFFAOYSA-M
XLogP2.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;tributyl(methyl)azanium?
The IUPAC name of methanesulfonate;tributyl(methyl)azanium (CID 86183643) is methanesulfonate;tributyl(methyl)azanium.
What is the SMILES notation for methanesulfonate;tributyl(methyl)azanium?
The canonical SMILES for methanesulfonate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;tributyl(methyl)azanium?
The InChIKey is LXQTUFCKDOUHOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.CH4O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;tributyl(methyl)azanium?
methanesulfonate;tributyl(methyl)azanium has a molecular weight of 295.49 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;tributyl(methyl)azanium is sourced from PubChem (CID 86183643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).