(3-ethoxy-3-oxopropyl)-trimethylazanium

C8H18NO2+ — CID 29404

IUPAC(3-ethoxy-3-oxopropyl)-trimethylazanium
SMILESCCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKeyGFOTVLJTGNVXNS-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.65
Rot. Bonds4

About (3-ethoxy-3-oxopropyl)-trimethylazanium

(3-ethoxy-3-oxopropyl)-trimethylazanium (PubChem CID 29404) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-trimethylazanium
PubChem CID29404
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name(3-ethoxy-3-oxopropyl)-trimethylazanium
SMILESCCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKeyGFOTVLJTGNVXNS-UHFFFAOYSA-N
XLogP0.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-ethoxy-3-oxopropyl)-trimethylazanium 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 (3-ethoxy-3-oxopropyl)-trimethylazanium?
The IUPAC name of (3-ethoxy-3-oxopropyl)-trimethylazanium (CID 29404) is (3-ethoxy-3-oxopropyl)-trimethylazanium.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-trimethylazanium?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-trimethylazanium is CCOC(=O)CC[N+](C)(C)C.
What is the InChIKey of (3-ethoxy-3-oxopropyl)-trimethylazanium?
The InChIKey is GFOTVLJTGNVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3/q+1.
What are the key properties of (3-ethoxy-3-oxopropyl)-trimethylazanium?
(3-ethoxy-3-oxopropyl)-trimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-trimethylazanium is sourced from PubChem (CID 29404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).