1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium

C11H24NO+ — CID 66838702

IUPAC1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C11H24NO/c1-4-7-12(8-5-6-9-12)10-13-11(2)3/h11H,4-10H2,1-3H3/q+1
InChIKeyIHWJUKUBODRFOP-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.39
Rot. Bonds5

About 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium

1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium (PubChem CID 66838702) has the molecular formula C11H24NO+ and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium
PubChem CID66838702
Molecular FormulaC11H24NO+
Molecular Weight186.32 g/mol
Exact Mass186.19
IUPAC Name1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C11H24NO/c1-4-7-12(8-5-6-9-12)10-13-11(2)3/h11H,4-10H2,1-3H3/q+1
InChIKeyIHWJUKUBODRFOP-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium 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 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium?
The IUPAC name of 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium (CID 66838702) is 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium?
The canonical SMILES for 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium is CCC[N+]1(COC(C)C)CCCC1.
What is the InChIKey of 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium?
The InChIKey is IHWJUKUBODRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO/c1-4-7-12(8-5-6-9-12)10-13-11(2)3/h11H,4-10H2,1-3H3/q+1.
What are the key properties of 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium?
1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium has a molecular weight of 186.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 66838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).