methanesulfonate;tetrabutylazanium

C17H39NO3S — CID 3017603

IUPACmethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.CH4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyXHYYGJAYKIYARQ-UHFFFAOYSA-M
MW337.57 g/mol
LogP4.16
Rot. Bonds12

About methanesulfonate;tetrabutylazanium

methanesulfonate;tetrabutylazanium (PubChem CID 3017603) has the molecular formula C17H39NO3S and a molecular weight of 337.57 g/mol. Its IUPAC name is methanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Namemethanesulfonate;tetrabutylazanium
PubChem CID3017603
Molecular FormulaC17H39NO3S
Molecular Weight337.57 g/mol
Exact Mass337.27
IUPAC Namemethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.CH4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyXHYYGJAYKIYARQ-UHFFFAOYSA-M
XLogP4.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.57
LogP ≤ 54.16
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;tetrabutylazanium?
The IUPAC name of methanesulfonate;tetrabutylazanium (CID 3017603) is methanesulfonate;tetrabutylazanium.
What is the SMILES notation for methanesulfonate;tetrabutylazanium?
The canonical SMILES for methanesulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;tetrabutylazanium?
The InChIKey is XHYYGJAYKIYARQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.CH4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;tetrabutylazanium?
methanesulfonate;tetrabutylazanium has a molecular weight of 337.57 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;tetrabutylazanium is sourced from PubChem (CID 3017603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).