3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol

C18H11F21NO+ — CID 87827286

About 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol

3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol (PubChem CID 87827286) has the molecular formula C18H11F21NO+ and a molecular weight of 656.25 g/mol. Its IUPAC name is 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol
• PubChem CID: 87827286
• Molecular Formula: C18H11F21NO+
• Molecular Weight: 656.25 g/mol
• Exact Mass: 656.05
• IUPAC Name: 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol
• SMILES: OCCCc1cc[n+](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)F)cc1
• InChI: InChI=1S/C18H11F21NO/c19-9(20,11(23,24)13(27,28)15(31,32)17(35,36)37)10(21,22)12(25,26)14(29,30)16(33,34)18(38,39)40-5-3-8(4-6-40)2-1-7-41/h3-6,41H,1-2,7H2/q+1
• InChIKey: VOZDDTPPGGLTMX-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 24.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.25
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol?

The IUPAC name of 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol (CID 87827286) is 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol.

What is the SMILES notation for 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol?

The canonical SMILES for 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol is OCCCc1cc[n+](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)F)cc1.

What is the InChIKey of 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol?

The InChIKey is VOZDDTPPGGLTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F21NO/c19-9(20,11(23,24)13(27,28)15(31,32)17(35,36)37)10(21,22)12(25,26)14(29,30)16(33,34)18(38,39)40-5-3-8(4-6-40)2-1-7-41/h3-6,41H,1-2,7H2/q+1.

What are the key properties of 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol?

3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol has a molecular weight of 656.25 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol is sourced from PubChem (CID 87827286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).