sodium 1-(diethylamino)ethanolate

C6H14NNaO — CID 23672346

IUPACsodium 1-(diethylamino)ethanolate
SMILESCCN(CC)C(C)[O-].[Na+]
InChIInChI=1S/C6H14NO.Na/c1-4-7(5-2)6(3)8;/h6H,4-5H2,1-3H3;/q-1;+1
InChIKeyZBIISBRWGXZJKH-UHFFFAOYSA-N
MW139.17 g/mol
LogP-2.96
Rot. Bonds3

About sodium 1-(diethylamino)ethanolate

sodium 1-(diethylamino)ethanolate (PubChem CID 23672346) has the molecular formula C6H14NNaO and a molecular weight of 139.17 g/mol. Its IUPAC name is sodium 1-(diethylamino)ethanolate.

Molecular Properties

Compound Namesodium 1-(diethylamino)ethanolate
PubChem CID23672346
Molecular FormulaC6H14NNaO
Molecular Weight139.17 g/mol
Exact Mass139.10
IUPAC Namesodium 1-(diethylamino)ethanolate
SMILESCCN(CC)C(C)[O-].[Na+]
InChIInChI=1S/C6H14NO.Na/c1-4-7(5-2)6(3)8;/h6H,4-5H2,1-3H3;/q-1;+1
InChIKeyZBIISBRWGXZJKH-UHFFFAOYSA-N
XLogP-2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(diethylamino)ethanolate?
The IUPAC name of sodium 1-(diethylamino)ethanolate (CID 23672346) is sodium 1-(diethylamino)ethanolate.
What is the SMILES notation for sodium 1-(diethylamino)ethanolate?
The canonical SMILES for sodium 1-(diethylamino)ethanolate is CCN(CC)C(C)[O-].[Na+].
What is the InChIKey of sodium 1-(diethylamino)ethanolate?
The InChIKey is ZBIISBRWGXZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO.Na/c1-4-7(5-2)6(3)8;/h6H,4-5H2,1-3H3;/q-1;+1.
What are the key properties of sodium 1-(diethylamino)ethanolate?
sodium 1-(diethylamino)ethanolate has a molecular weight of 139.17 g/mol, XLogP of -2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(diethylamino)ethanolate is sourced from PubChem (CID 23672346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).