2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate

C17H23F10NO5S — CID 175967695

About 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate

2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate (PubChem CID 175967695) has the molecular formula C17H23F10NO5S and a molecular weight of 543.42 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
• PubChem CID: 175967695
• Molecular Formula: C17H23F10NO5S
• Molecular Weight: 543.42 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
• SMILES: C=C(C)C(=O)OCC[N+](C)(CC=C(C)C)CC(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C16H23F7NO2.CHF3O3S/c1-11(2)6-7-24(5,8-9-26-13(25)12(3)4)10-14(17,18)15(19,20)16(21,22)23;2-1(3,4)8(5,6)7/h6H,3,7-10H2,1-2,4-5H3;(H,5,6,7)/q+1;/p-1
• InChIKey: KBTHAZCCDNCCJE-UHFFFAOYSA-M
• XLogP: 4.40
• TPSA: 83.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?

The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate (CID 175967695) is 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate.

What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?

The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate is C=C(C)C(=O)OCC[N+](C)(CC=C(C)C)CC(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?

The InChIKey is KBTHAZCCDNCCJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23F7NO2.CHF3O3S/c1-11(2)6-7-24(5,8-9-26-13(25)12(3)4)10-14(17,18)15(19,20)16(21,22)23;2-1(3,4)8(5,6)7/h6H,3,7-10H2,1-2,4-5H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?

2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate has a molecular weight of 543.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 175967695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).