1-dodecyl-3-ethylpyrrolidin-1-ium acetate

C20H41NO2 — CID 171570297

IUPAC1-dodecyl-3-ethylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC[NH+]1CCC(CC)C1
InChIInChI=1S/C18H37N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-15-19-16-14-18(4-2)17-19;1-2(3)4/h18H,3-17H2,1-2H3;1H3,(H,3,4)
InChIKeyZPQJQTYUXVFZLT-UHFFFAOYSA-N
MW327.55 g/mol
LogP2.98
Rot. Bonds12

About 1-dodecyl-3-ethylpyrrolidin-1-ium acetate

1-dodecyl-3-ethylpyrrolidin-1-ium acetate (PubChem CID 171570297) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 1-dodecyl-3-ethylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name1-dodecyl-3-ethylpyrrolidin-1-ium acetate
PubChem CID171570297
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name1-dodecyl-3-ethylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC[NH+]1CCC(CC)C1
InChIInChI=1S/C18H37N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-15-19-16-14-18(4-2)17-19;1-2(3)4/h18H,3-17H2,1-2H3;1H3,(H,3,4)
InChIKeyZPQJQTYUXVFZLT-UHFFFAOYSA-N
XLogP2.98
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
1-butyl-3-ethylpiperidin-1-ium acetate
CID 171571404
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-ethylpyrrolidin-1-ium acetate?
The IUPAC name of 1-dodecyl-3-ethylpyrrolidin-1-ium acetate (CID 171570297) is 1-dodecyl-3-ethylpyrrolidin-1-ium acetate.
What is the SMILES notation for 1-dodecyl-3-ethylpyrrolidin-1-ium acetate?
The canonical SMILES for 1-dodecyl-3-ethylpyrrolidin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCCC[NH+]1CCC(CC)C1.
What is the InChIKey of 1-dodecyl-3-ethylpyrrolidin-1-ium acetate?
The InChIKey is ZPQJQTYUXVFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-15-19-16-14-18(4-2)17-19;1-2(3)4/h18H,3-17H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-dodecyl-3-ethylpyrrolidin-1-ium acetate?
1-dodecyl-3-ethylpyrrolidin-1-ium acetate has a molecular weight of 327.55 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-ethylpyrrolidin-1-ium acetate is sourced from PubChem (CID 171570297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).