3-butyl-1-undecylpyrrolidin-1-ium acetate

C21H43NO2 — CID 171570222

IUPAC3-butyl-1-undecylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1CCC(CCCC)C1
InChIInChI=1S/C19H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4)
InChIKeyUGCXCCORBBKZNW-UHFFFAOYSA-N
MW341.58 g/mol
LogP3.37
Rot. Bonds13

About 3-butyl-1-undecylpyrrolidin-1-ium acetate

3-butyl-1-undecylpyrrolidin-1-ium acetate (PubChem CID 171570222) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 3-butyl-1-undecylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name3-butyl-1-undecylpyrrolidin-1-ium acetate
PubChem CID171570222
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name3-butyl-1-undecylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[NH+]1CCC(CCCC)C1
InChIInChI=1S/C19H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4)
InChIKeyUGCXCCORBBKZNW-UHFFFAOYSA-N
XLogP3.37
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 53.37
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

1-dodecyl-3-ethylpyrrolidin-1-ium acetate
CID 171570297
3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-undecylpyrrolidin-1-ium acetate?
The IUPAC name of 3-butyl-1-undecylpyrrolidin-1-ium acetate (CID 171570222) is 3-butyl-1-undecylpyrrolidin-1-ium acetate.
What is the SMILES notation for 3-butyl-1-undecylpyrrolidin-1-ium acetate?
The canonical SMILES for 3-butyl-1-undecylpyrrolidin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCC[NH+]1CCC(CCCC)C1.
What is the InChIKey of 3-butyl-1-undecylpyrrolidin-1-ium acetate?
The InChIKey is UGCXCCORBBKZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4).
What are the key properties of 3-butyl-1-undecylpyrrolidin-1-ium acetate?
3-butyl-1-undecylpyrrolidin-1-ium acetate has a molecular weight of 341.58 g/mol, XLogP of 3.37, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-undecylpyrrolidin-1-ium acetate is sourced from PubChem (CID 171570222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).