2-hydroxyethyl(tripropyl)azanium acetate

C13H29NO3 — CID 139882087

IUPAC2-hydroxyethyl(tripropyl)azanium acetate
SMILESCC(=O)[O-].CCC[N+](CCC)(CCC)CCO
InChIInChI=1S/C11H26NO.C2H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2(3)4/h13H,4-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGYRLXOCISDDMLK-UHFFFAOYSA-M
MW247.38 g/mol
LogP0.78
Rot. Bonds8

About 2-hydroxyethyl(tripropyl)azanium acetate

2-hydroxyethyl(tripropyl)azanium acetate (PubChem CID 139882087) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-hydroxyethyl(tripropyl)azanium acetate.

Molecular Properties

Compound Name2-hydroxyethyl(tripropyl)azanium acetate
PubChem CID139882087
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name2-hydroxyethyl(tripropyl)azanium acetate
SMILESCC(=O)[O-].CCC[N+](CCC)(CCC)CCO
InChIInChI=1S/C11H26NO.C2H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2(3)4/h13H,4-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGYRLXOCISDDMLK-UHFFFAOYSA-M
XLogP0.78
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(tripropyl)azanium acetate?
The IUPAC name of 2-hydroxyethyl(tripropyl)azanium acetate (CID 139882087) is 2-hydroxyethyl(tripropyl)azanium acetate.
What is the SMILES notation for 2-hydroxyethyl(tripropyl)azanium acetate?
The canonical SMILES for 2-hydroxyethyl(tripropyl)azanium acetate is CC(=O)[O-].CCC[N+](CCC)(CCC)CCO.
What is the InChIKey of 2-hydroxyethyl(tripropyl)azanium acetate?
The InChIKey is GYRLXOCISDDMLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26NO.C2H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2(3)4/h13H,4-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(tripropyl)azanium acetate?
2-hydroxyethyl(tripropyl)azanium acetate has a molecular weight of 247.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(tripropyl)azanium acetate is sourced from PubChem (CID 139882087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).