2-hydroxyethyl(tripropyl)azanium;prop-2-enoate

C14H29NO3 — CID 87375036

IUPAC2-hydroxyethyl(tripropyl)azanium;prop-2-enoate
SMILESC=CC(=O)[O-].CCC[N+](CCC)(CCC)CCO
InChIInChI=1S/C11H26NO.C3H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2-3(4)5/h13H,4-11H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyAXQBMINKLWUGPL-UHFFFAOYSA-M
MW259.39 g/mol
LogP0.95
Rot. Bonds9

About 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate

2-hydroxyethyl(tripropyl)azanium;prop-2-enoate (PubChem CID 87375036) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl(tripropyl)azanium;prop-2-enoate
PubChem CID87375036
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-hydroxyethyl(tripropyl)azanium;prop-2-enoate
SMILESC=CC(=O)[O-].CCC[N+](CCC)(CCC)CCO
InChIInChI=1S/C11H26NO.C3H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2-3(4)5/h13H,4-11H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyAXQBMINKLWUGPL-UHFFFAOYSA-M
XLogP0.95
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate?
The IUPAC name of 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate (CID 87375036) is 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate is C=CC(=O)[O-].CCC[N+](CCC)(CCC)CCO.
What is the InChIKey of 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate?
The InChIKey is AXQBMINKLWUGPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26NO.C3H4O2/c1-4-7-12(8-5-2,9-6-3)10-11-13;1-2-3(4)5/h13H,4-11H2,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate?
2-hydroxyethyl(tripropyl)azanium;prop-2-enoate has a molecular weight of 259.39 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(tripropyl)azanium;prop-2-enoate is sourced from PubChem (CID 87375036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).