1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione

C14H26NO3+ — CID 19380791

IUPAC1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCC[N+]1(CCO)C(=O)CCC1=O
InChIInChI=1S/C14H26NO3/c1-2-3-4-5-6-7-10-15(11-12-16)13(17)8-9-14(15)18/h16H,2-12H2,1H3/q+1
InChIKeyJGYCIZJSPNRHSG-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.00
Rot. Bonds9

About 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione

1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione (PubChem CID 19380791) has the molecular formula C14H26NO3+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione
PubChem CID19380791
Molecular FormulaC14H26NO3+
Molecular Weight256.37 g/mol
Exact Mass256.19
IUPAC Name1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione
SMILESCCCCCCCC[N+]1(CCO)C(=O)CCC1=O
InChIInChI=1S/C14H26NO3/c1-2-3-4-5-6-7-10-15(11-12-16)13(17)8-9-14(15)18/h16H,2-12H2,1H3/q+1
InChIKeyJGYCIZJSPNRHSG-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione (CID 19380791) is 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione is CCCCCCCC[N+]1(CCO)C(=O)CCC1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione?
The InChIKey is JGYCIZJSPNRHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26NO3/c1-2-3-4-5-6-7-10-15(11-12-16)13(17)8-9-14(15)18/h16H,2-12H2,1H3/q+1.
What are the key properties of 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione?
1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione has a molecular weight of 256.37 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-octylpyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 19380791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).