diethylazanium;methanesulfonate

C5H15NO3S — CID 87641845

IUPACdiethylazanium;methanesulfonate
SMILESCC[NH2+]CC.CS(=O)(=O)[O-]
InChIInChI=1S/C4H11N.CH4O3S/c1-3-5-4-2;1-5(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHMJCTELBDUTXPQ-UHFFFAOYSA-N
MW169.25 g/mol
LogP-1.25
Rot. Bonds2

About diethylazanium;methanesulfonate

diethylazanium;methanesulfonate (PubChem CID 87641845) has the molecular formula C5H15NO3S and a molecular weight of 169.25 g/mol. Its IUPAC name is diethylazanium;methanesulfonate.

Molecular Properties

Compound Namediethylazanium;methanesulfonate
PubChem CID87641845
Molecular FormulaC5H15NO3S
Molecular Weight169.25 g/mol
Exact Mass169.08
IUPAC Namediethylazanium;methanesulfonate
SMILESCC[NH2+]CC.CS(=O)(=O)[O-]
InChIInChI=1S/C4H11N.CH4O3S/c1-3-5-4-2;1-5(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHMJCTELBDUTXPQ-UHFFFAOYSA-N
XLogP-1.25
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethylazanium;methanesulfonate?
The IUPAC name of diethylazanium;methanesulfonate (CID 87641845) is diethylazanium;methanesulfonate.
What is the SMILES notation for diethylazanium;methanesulfonate?
The canonical SMILES for diethylazanium;methanesulfonate is CC[NH2+]CC.CS(=O)(=O)[O-].
What is the InChIKey of diethylazanium;methanesulfonate?
The InChIKey is HMJCTELBDUTXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH4O3S/c1-3-5-4-2;1-5(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of diethylazanium;methanesulfonate?
diethylazanium;methanesulfonate has a molecular weight of 169.25 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;methanesulfonate is sourced from PubChem (CID 87641845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).