1-ethoxy-1-ethylpyrrolidin-1-ium bromide

C8H18BrNO — CID 87376483

IUPAC1-ethoxy-1-ethylpyrrolidin-1-ium bromide
SMILESCCO[N+]1(CC)CCCC1.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-3-9(10-4-2)7-5-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyKYCQLWUNCZHBGR-UHFFFAOYSA-M
MW224.14 g/mol
LogP-1.43
Rot. Bonds3

About 1-ethoxy-1-ethylpyrrolidin-1-ium bromide

1-ethoxy-1-ethylpyrrolidin-1-ium bromide (PubChem CID 87376483) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is 1-ethoxy-1-ethylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-ethoxy-1-ethylpyrrolidin-1-ium bromide
PubChem CID87376483
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Name1-ethoxy-1-ethylpyrrolidin-1-ium bromide
SMILESCCO[N+]1(CC)CCCC1.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-3-9(10-4-2)7-5-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyKYCQLWUNCZHBGR-UHFFFAOYSA-M
XLogP-1.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethoxy-1-ethylpyrrolidin-1-ium bromide 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

2,2-Diethyl-1,2-oxazolidin-2-ium chloride
CID 58721
Ethoxypyrrolidine
CID 22475124
Trimethyl(2-pyrrolidin-1-yloxyethyl)azanium
CID 54081289
Butylisoxazolidine
CID 126994308
2,2-Diethyl-1,2-oxazolidin-2-ium
CID 58722
Propoxy pyrrolidine
CID 18342685
N-butyl-N-ethoxybutan-1-amine
CID 19988563
N-butyl-N-propoxybutan-1-amine
CID 19988571
1-(1-Methoxyethyl)-1-methylpyrrolidin-1-ium
CID 23116069
1-(1-Methoxyethyl)-1-methylpyrrolidin-1-ium bromide
CID 23116112
2-Methyl-2-propyl-1,2-oxazolidin-2-ium
CID 44147945
1-(1-Methoxypropyl)pyrrolidine
CID 57003062

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-ethylpyrrolidin-1-ium bromide?
The IUPAC name of 1-ethoxy-1-ethylpyrrolidin-1-ium bromide (CID 87376483) is 1-ethoxy-1-ethylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-ethoxy-1-ethylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-ethoxy-1-ethylpyrrolidin-1-ium bromide is CCO[N+]1(CC)CCCC1.[Br-].
What is the InChIKey of 1-ethoxy-1-ethylpyrrolidin-1-ium bromide?
The InChIKey is KYCQLWUNCZHBGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.BrH/c1-3-9(10-4-2)7-5-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethoxy-1-ethylpyrrolidin-1-ium bromide?
1-ethoxy-1-ethylpyrrolidin-1-ium bromide has a molecular weight of 224.14 g/mol, XLogP of -1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-ethylpyrrolidin-1-ium bromide is sourced from PubChem (CID 87376483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).