diethyl(dihydroxy)azanium

C4H12NO2+ — CID 22153363

IUPACdiethyl(dihydroxy)azanium
SMILESCC[N+](O)(O)CC
InChIInChI=1S/C4H12NO2/c1-3-5(6,7)4-2/h6-7H,3-4H2,1-2H3/q+1
InChIKeyNJHSEYIEGUSQDI-UHFFFAOYSA-N
MW106.14 g/mol
LogP0.62
Rot. Bonds2

About diethyl(dihydroxy)azanium

diethyl(dihydroxy)azanium (PubChem CID 22153363) has the molecular formula C4H12NO2+ and a molecular weight of 106.14 g/mol. Its IUPAC name is diethyl(dihydroxy)azanium.

Molecular Properties

Compound Namediethyl(dihydroxy)azanium
PubChem CID22153363
Molecular FormulaC4H12NO2+
Molecular Weight106.14 g/mol
Exact Mass106.09
IUPAC Namediethyl(dihydroxy)azanium
SMILESCC[N+](O)(O)CC
InChIInChI=1S/C4H12NO2/c1-3-5(6,7)4-2/h6-7H,3-4H2,1-2H3/q+1
InChIKeyNJHSEYIEGUSQDI-UHFFFAOYSA-N
XLogP0.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.14
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(dihydroxy)azanium?
The IUPAC name of diethyl(dihydroxy)azanium (CID 22153363) is diethyl(dihydroxy)azanium.
What is the SMILES notation for diethyl(dihydroxy)azanium?
The canonical SMILES for diethyl(dihydroxy)azanium is CC[N+](O)(O)CC.
What is the InChIKey of diethyl(dihydroxy)azanium?
The InChIKey is NJHSEYIEGUSQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO2/c1-3-5(6,7)4-2/h6-7H,3-4H2,1-2H3/q+1.
What are the key properties of diethyl(dihydroxy)azanium?
diethyl(dihydroxy)azanium has a molecular weight of 106.14 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(dihydroxy)azanium is sourced from PubChem (CID 22153363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).