N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide

C32H38F26N2O6 — CID 88644655

About N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide

N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide (PubChem CID 88644655) has the molecular formula C32H38F26N2O6 and a molecular weight of 1040.61 g/mol. Its IUPAC name is N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide.

Molecular Properties

• Compound Name: N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide
• PubChem CID: 88644655
• Molecular Formula: C32H38F26N2O6
• Molecular Weight: 1040.61 g/mol
• Exact Mass: 1040.23
• IUPAC Name: N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide
• SMILES: CC[N+]([O-])(CCCCCC[N+]([O-])(CC)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O
• InChI: InChI=1S/C32H38F26N2O6/c1-5-59(63,15-19(65-17(3)61)13-21(33,34)23(37,38)25(41,42)27(45,46)29(49,50)31(53,54)55)11-9-7-8-10-12-60(64,6-2)16-20(66-18(4)62)14-22(35,36)24(39,40)26(43,44)28(47,48)30(51,52)32(56,57)58/h19-20H,5-16H2,1-4H3
• InChIKey: DXSDOTAVOBNFGM-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 98.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.61
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide?

The IUPAC name of N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide (CID 88644655) is N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide.

What is the SMILES notation for N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide?

The canonical SMILES for N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide is CC[N+]([O-])(CCCCCC[N+]([O-])(CC)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O.

What is the InChIKey of N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide?

The InChIKey is DXSDOTAVOBNFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F26N2O6/c1-5-59(63,15-19(65-17(3)61)13-21(33,34)23(37,38)25(41,42)27(45,46)29(49,50)31(53,54)55)11-9-7-8-10-12-60(64,6-2)16-20(66-18(4)62)14-22(35,36)24(39,40)26(43,44)28(47,48)30(51,52)32(56,57)58/h19-20H,5-16H2,1-4H3.

What are the key properties of N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide?

N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide has a molecular weight of 1040.61 g/mol, XLogP of 11.34, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide is sourced from PubChem (CID 88644655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).