N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide

C18H13F25N2O5 — CID 165364254

About N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide

N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide (PubChem CID 165364254) has the molecular formula C18H13F25N2O5 and a molecular weight of 812.26 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide
• PubChem CID: 165364254
• Molecular Formula: C18H13F25N2O5
• Molecular Weight: 812.26 g/mol
• Exact Mass: 812.04
• IUPAC Name: N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide
• SMILES: C[N+](C)([O-])CCCNC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H13F25N2O5/c1-45(2,47)5-3-4-44-6(46)7(19,12(26,27)28)48-17(40,41)10(24,14(32,33)34)50-18(42,43)11(25,15(35,36)37)49-16(38,39)9(22,23)8(20,21)13(29,30)31/h3-5H2,1-2H3,(H,44,46)
• InChIKey: OTZXDIDABZHDQL-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.26
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide?

The IUPAC name of N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide (CID 165364254) is N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide.

What is the SMILES notation for N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide?

The canonical SMILES for N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide is C[N+](C)([O-])CCCNC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide?

The InChIKey is OTZXDIDABZHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F25N2O5/c1-45(2,47)5-3-4-44-6(46)7(19,12(26,27)28)48-17(40,41)10(24,14(32,33)34)50-18(42,43)11(25,15(35,36)37)49-16(38,39)9(22,23)8(20,21)13(29,30)31/h3-5H2,1-2H3,(H,44,46).

What are the key properties of N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide?

N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide has a molecular weight of 812.26 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]propoxy]propanoyl]amino]propan-1-amine oxide is sourced from PubChem (CID 165364254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).