1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone

C10H20NO+ — CID 21057733

IUPAC1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone
SMILESCCC1CCC[N+]1(CC)C(C)=O
InChIInChI=1S/C10H20NO/c1-4-10-7-6-8-11(10,5-2)9(3)12/h10H,4-8H2,1-3H3/q+1
InChIKeyIYAJGZWVJOBAGM-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.94
Rot. Bonds2

About 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone

1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone (PubChem CID 21057733) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone
PubChem CID21057733
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone
SMILESCCC1CCC[N+]1(CC)C(C)=O
InChIInChI=1S/C10H20NO/c1-4-10-7-6-8-11(10,5-2)9(3)12/h10H,4-8H2,1-3H3/q+1
InChIKeyIYAJGZWVJOBAGM-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone (CID 21057733) is 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone is CCC1CCC[N+]1(CC)C(C)=O.
What is the InChIKey of 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone?
The InChIKey is IYAJGZWVJOBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO/c1-4-10-7-6-8-11(10,5-2)9(3)12/h10H,4-8H2,1-3H3/q+1.
What are the key properties of 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone?
1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone has a molecular weight of 170.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diethylpyrrolidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 21057733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).