1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one

C28H8F4NO+ — CID 22085373

IUPAC1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O
InChIInChI=1S/C28H8F4NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34/h1H,4,25H2,2H3/q+1
InChIKeyOUMTVRLKLWSJEY-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.26
Rot. Bonds1

About 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one

1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one (PubChem CID 22085373) has the molecular formula C28H8F4NO+ and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one
PubChem CID22085373
Molecular FormulaC28H8F4NO+
Molecular Weight450.37 g/mol
Exact Mass450.05
IUPAC Name1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O
InChIInChI=1S/C28H8F4NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34/h1H,4,25H2,2H3/q+1
InChIKeyOUMTVRLKLWSJEY-UHFFFAOYSA-N
XLogP1.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 326528
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CID 541721
1-(4,4,5,5,5-Pentafluoropentan-2-yl)pyrrolidin-2-one
CID 58908001
1-(3,3-Difluoropyrrolidin-1-yl)butan-1-one
CID 67978729
2,2-Difluoro-1-pyrrolidin-1-ylbutan-1-one
CID 68248739
3,4,5,5-Tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one
CID 87570897
1-(1,1,2,2-Tetrafluoropropyl)pyrrolidin-2-one
CID 122459061
1-(1,2,3,3-Tetrafluoropropyl)pyrrolidin-2-one
CID 122459062
1-(1,3,3,3-Tetrafluoropropyl)pyrrolidin-2-one
CID 122459063
3-(Difluoromethyl)-3-ethynyl-1-methyl-pyrrolidin-2-one
CID 155340360
Ethane;1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 156794396
1-Docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen
CID 159701893

Frequently Asked Questions

What is the IUPAC name of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one?
The IUPAC name of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one (CID 22085373) is 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one?
The canonical SMILES for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O.
What is the InChIKey of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one?
The InChIKey is OUMTVRLKLWSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F4NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34/h1H,4,25H2,2H3/q+1.
What are the key properties of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one?
1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one has a molecular weight of 450.37 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one is sourced from PubChem (CID 22085373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).