1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one

C16H17F13NO+ — CID 58868305

About 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one

1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 58868305) has the molecular formula C16H17F13NO+ and a molecular weight of 486.29 g/mol. Its IUPAC name is 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
• PubChem CID: 58868305
• Molecular Formula: C16H17F13NO+
• Molecular Weight: 486.29 g/mol
• Exact Mass: 486.11
• IUPAC Name: 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)[N+]1(C)CCCC1(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H17F13NO/c1-4-9(31)30(3)8-6-7-10(30,5-2)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4H,1,5-8H2,2-3H3/q+1
• InChIKey: VEDPGYIKSFKJCM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.29
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one (CID 58868305) is 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one is C=CC(=O)[N+]1(C)CCCC1(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?

The InChIKey is VEDPGYIKSFKJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13NO/c1-4-9(31)30(3)8-6-7-10(30,5-2)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4H,1,5-8H2,2-3H3/q+1.

What are the key properties of 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?

1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 486.29 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58868305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).