1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium

C15F34N+ — CID 87628816

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium (PubChem CID 87628816) has the molecular formula C15F34N+ and a molecular weight of 840.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium
• PubChem CID: 87628816
• Molecular Formula: C15F34N+
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.95
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15F34N/c16-1(17,3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)38)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(39,40)50(13(41,42)43,14(44,45)46)15(47,48)49/q+1
• InChIKey: NEFZFECXVSZRJN-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', '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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium (CID 87628816) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium?

The InChIKey is NEFZFECXVSZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F34N/c16-1(17,3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)38)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(39,40)50(13(41,42)43,14(44,45)46)15(47,48)49/q+1.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium has a molecular weight of 840.10 g/mol, XLogP of 10.87, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl-tris(trifluoromethyl)azanium is sourced from PubChem (CID 87628816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).