1,1-dibutyl-3,4-diethylpyrrolidin-1-ium

C16H34N+ — CID 20730048

IUPAC1,1-dibutyl-3,4-diethylpyrrolidin-1-ium
SMILESCCCC[N+]1(CCCC)CC(CC)C(CC)C1
InChIInChI=1S/C16H34N/c1-5-9-11-17(12-10-6-2)13-15(7-3)16(8-4)14-17/h15-16H,5-14H2,1-4H3/q+1
InChIKeyLIHJLNIORNQVBG-UHFFFAOYSA-N
MW240.45 g/mol
LogP4.47
Rot. Bonds8

About 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium

1,1-dibutyl-3,4-diethylpyrrolidin-1-ium (PubChem CID 20730048) has the molecular formula C16H34N+ and a molecular weight of 240.45 g/mol. Its IUPAC name is 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1,1-dibutyl-3,4-diethylpyrrolidin-1-ium
PubChem CID20730048
Molecular FormulaC16H34N+
Molecular Weight240.45 g/mol
Exact Mass240.27
IUPAC Name1,1-dibutyl-3,4-diethylpyrrolidin-1-ium
SMILESCCCC[N+]1(CCCC)CC(CC)C(CC)C1
InChIInChI=1S/C16H34N/c1-5-9-11-17(12-10-6-2)13-15(7-3)16(8-4)14-17/h15-16H,5-14H2,1-4H3/q+1
InChIKeyLIHJLNIORNQVBG-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium?
The IUPAC name of 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium (CID 20730048) is 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium.
What is the SMILES notation for 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium?
The canonical SMILES for 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium is CCCC[N+]1(CCCC)CC(CC)C(CC)C1.
What is the InChIKey of 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium?
The InChIKey is LIHJLNIORNQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N/c1-5-9-11-17(12-10-6-2)13-15(7-3)16(8-4)14-17/h15-16H,5-14H2,1-4H3/q+1.
What are the key properties of 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium?
1,1-dibutyl-3,4-diethylpyrrolidin-1-ium has a molecular weight of 240.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3,4-diethylpyrrolidin-1-ium is sourced from PubChem (CID 20730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).