2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate

C30H48F17NO7S — CID 14877765

About 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate

2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate (PubChem CID 14877765) has the molecular formula C30H48F17NO7S and a molecular weight of 889.75 g/mol. Its IUPAC name is 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate
• PubChem CID: 14877765
• Molecular Formula: C30H48F17NO7S
• Molecular Weight: 889.75 g/mol
• Exact Mass: 889.29
• IUPAC Name: 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate
• SMILES: CS(=O)(=O)[O-].C[N+](C)(C)CCOCCOCC(O)COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H45F17NO4.CH4O3S/c1-47(2,3)14-16-49-17-18-51-20-21(48)19-50-15-12-10-8-6-4-5-7-9-11-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46;1-5(2,3)4/h21,48H,4-20H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: OPLRGMKHAGBSIX-UHFFFAOYSA-M
• XLogP: 8.18
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate?

The IUPAC name of 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate (CID 14877765) is 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate.

What is the SMILES notation for 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate?

The canonical SMILES for 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(C)CCOCCOCC(O)COCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate?

The InChIKey is OPLRGMKHAGBSIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H45F17NO4.CH4O3S/c1-47(2,3)14-16-49-17-18-51-20-21(48)19-50-15-12-10-8-6-4-5-7-9-11-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46;1-5(2,3)4/h21,48H,4-20H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate?

2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate has a molecular weight of 889.75 g/mol, XLogP of 8.18, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate is sourced from PubChem (CID 14877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).