(3-ethoxy-3-oxopropyl)-trimethylazanium iodide

C8H18INO2 — CID 29403

IUPAC(3-ethoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-5-11-8(10)6-7-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyQPYJAKAGTCKANQ-UHFFFAOYSA-M
MW287.14 g/mol
LogP-2.35
Rot. Bonds4

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

(3-ethoxy-3-oxopropyl)-trimethylazanium iodide (PubChem CID 29403) has the molecular formula C8H18INO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-trimethylazanium iodide
PubChem CID29403
Molecular FormulaC8H18INO2
Molecular Weight287.14 g/mol
Exact Mass287.04
IUPAC Name(3-ethoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-5-11-8(10)6-7-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyQPYJAKAGTCKANQ-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-ethoxy-3-oxopropyl)-trimethylazanium iodide with MolForge

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

Launch Full Analysis

Related Compounds

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
beta-Alanine, N,N-dimethyl-, methyl ester
CID 199226
Ethanaminium, N,N,N-trimethyl-2-(1-oxopropoxy)-, iodide (1:1)
CID 75611
Ethyl 1-pyrrolidinepropanoate
CID 80590
Ethyl 3-(diethylamino)propionate
CID 79649
1-Azetidinepropanoic acid, ethyl ester
CID 82181
3-(Dimethylamino)propyl acetate
CID 547119
Methyl 3-(diethylamino)propanoate
CID 219165
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate hydrochloride
CID 2909454
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-trimethylazanium iodide?
The IUPAC name of (3-ethoxy-3-oxopropyl)-trimethylazanium iodide (CID 29403) is (3-ethoxy-3-oxopropyl)-trimethylazanium iodide.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-trimethylazanium iodide?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-trimethylazanium iodide is CCOC(=O)CC[N+](C)(C)C.[I-].
What is the InChIKey of (3-ethoxy-3-oxopropyl)-trimethylazanium iodide?
The InChIKey is QPYJAKAGTCKANQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.HI/c1-5-11-8(10)6-7-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-ethoxy-3-oxopropyl)-trimethylazanium iodide?
(3-ethoxy-3-oxopropyl)-trimethylazanium iodide has a molecular weight of 287.14 g/mol, XLogP of -2.35, 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 iodide is sourced from PubChem (CID 29403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).