2,2-dimethoxyethyl(hydroxy)azanium

C4H12NO3+ — CID 176696751

IUPAC2,2-dimethoxyethyl(hydroxy)azanium
SMILESCOC(C[NH2+]O)OC
InChIInChI=1S/C4H11NO3/c1-7-4(8-2)3-5-6/h4-6H,3H2,1-2H3/p+1
InChIKeyRELIMSUFOLCAFG-UHFFFAOYSA-O
MW122.14 g/mol
LogP-1.44
Rot. Bonds4

About 2,2-dimethoxyethyl(hydroxy)azanium

2,2-dimethoxyethyl(hydroxy)azanium (PubChem CID 176696751) has the molecular formula C4H12NO3+ and a molecular weight of 122.14 g/mol. Its IUPAC name is 2,2-dimethoxyethyl(hydroxy)azanium.

Molecular Properties

Compound Name2,2-dimethoxyethyl(hydroxy)azanium
PubChem CID176696751
Molecular FormulaC4H12NO3+
Molecular Weight122.14 g/mol
Exact Mass122.08
IUPAC Name2,2-dimethoxyethyl(hydroxy)azanium
SMILESCOC(C[NH2+]O)OC
InChIInChI=1S/C4H11NO3/c1-7-4(8-2)3-5-6/h4-6H,3H2,1-2H3/p+1
InChIKeyRELIMSUFOLCAFG-UHFFFAOYSA-O
XLogP-1.44
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl(hydroxy)azanium?
The IUPAC name of 2,2-dimethoxyethyl(hydroxy)azanium (CID 176696751) is 2,2-dimethoxyethyl(hydroxy)azanium.
What is the SMILES notation for 2,2-dimethoxyethyl(hydroxy)azanium?
The canonical SMILES for 2,2-dimethoxyethyl(hydroxy)azanium is COC(C[NH2+]O)OC.
What is the InChIKey of 2,2-dimethoxyethyl(hydroxy)azanium?
The InChIKey is RELIMSUFOLCAFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO3/c1-7-4(8-2)3-5-6/h4-6H,3H2,1-2H3/p+1.
What are the key properties of 2,2-dimethoxyethyl(hydroxy)azanium?
2,2-dimethoxyethyl(hydroxy)azanium has a molecular weight of 122.14 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl(hydroxy)azanium is sourced from PubChem (CID 176696751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).