tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate

C16H20F18NO3S+ — CID 174625555

About tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 174625555) has the molecular formula C16H20F18NO3S+ and a molecular weight of 648.37 g/mol. Its IUPAC name is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

• Compound Name: tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
• PubChem CID: 174625555
• Molecular Formula: C16H20F18NO3S+
• Molecular Weight: 648.37 g/mol
• Exact Mass: 648.09
• IUPAC Name: tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
• SMILES: CC[N+](CC)(CC)CC.O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C8F18O3S.C8H20N/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)7(23,24)29-30(27,28)8(25,26)6(20,21)22;1-5-9(6-2,7-3)8-4/h;5-8H2,1-4H3/q;+1
• InChIKey: JZRVDPORFQLPOF-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.37
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate?

The IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 174625555) is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate.

What is the SMILES notation for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate?

The canonical SMILES for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate is CC[N+](CC)(CC)CC.O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate?

The InChIKey is JZRVDPORFQLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18O3S.C8H20N/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)7(23,24)29-30(27,28)8(25,26)6(20,21)22;1-5-9(6-2,7-3)8-4/h;5-8H2,1-4H3/q;+1.

What are the key properties of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate?

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 648.37 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 174625555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).