1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

C12H26NO+ — CID 66838740

IUPAC1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCCCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C12H26NO/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3/h12H,4-11H2,1-3H3/q+1
InChIKeyYLCDGVRYVINQPF-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.78
Rot. Bonds6

About 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (PubChem CID 66838740) has the molecular formula C12H26NO+ and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
PubChem CID66838740
Molecular FormulaC12H26NO+
Molecular Weight200.35 g/mol
Exact Mass200.20
IUPAC Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCCCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C12H26NO/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3/h12H,4-11H2,1-3H3/q+1
InChIKeyYLCDGVRYVINQPF-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-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-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The IUPAC name of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (CID 66838740) is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is CCCC[N+]1(COC(C)C)CCCC1.
What is the InChIKey of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The InChIKey is YLCDGVRYVINQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium has a molecular weight of 200.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is sourced from PubChem (CID 66838740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).