(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide

C22H16BrF30NO3 — CID 10909239

About (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide (PubChem CID 10909239) has the molecular formula C22H16BrF30NO3 and a molecular weight of 992.22 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide.

Molecular Properties

• Compound Name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide
• PubChem CID: 10909239
• Molecular Formula: C22H16BrF30NO3
• Molecular Weight: 992.22 g/mol
• Exact Mass: 990.98
• IUPAC Name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide
• SMILES: C[N+](C)(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)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.[Br-]
• InChI: InChI=1S/C22H16F30NO3.BrH/c1-53(2,6-8(55)56-4-3-9(23,24)11(27,28)13(31,32)17(39,40)19(43,44)21(47,48)49)5-7(54)10(25,26)12(29,30)14(33,34)15(35,36)16(37,38)18(41,42)20(45,46)22(50,51)52;/h7,54H,3-6H2,1-2H3;1H/q+1;/p-1
• InChIKey: BSQIIQJXVBSOET-UHFFFAOYSA-M
• XLogP: 6.11
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.22
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide?

The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide (CID 10909239) is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide.

What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide?

The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide is C[N+](C)(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)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.[Br-].

What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide?

The InChIKey is BSQIIQJXVBSOET-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16F30NO3.BrH/c1-53(2,6-8(55)56-4-3-9(23,24)11(27,28)13(31,32)17(39,40)19(43,44)21(47,48)49)5-7(54)10(25,26)12(29,30)14(33,34)15(35,36)16(37,38)18(41,42)20(45,46)22(50,51)52;/h7,54H,3-6H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide?

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide has a molecular weight of 992.22 g/mol, XLogP of 6.11, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide is sourced from PubChem (CID 10909239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).