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

C30H34F26N2O6 — CID 88644296

IUPACN,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-1,6-diamine oxide
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)([O-])CCCCCC[N+](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
InChIInChI=1S/C30H34F26N2O6/c1-15(59)63-17(11-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-57(3,61)9-7-5-6-8-10-58(4,62)14-18(64-16(2)60)12-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h17-18H,5-14H2,1-4H3
InChIKeyMCTZIQDOWNAQMT-UHFFFAOYSA-N
MW1012.56 g/mol
LogP10.56
Rot. Bonds25

About N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-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'-dimethylhexane-1,6-diamine oxide (PubChem CID 88644296) has the molecular formula C30H34F26N2O6 and a molecular weight of 1012.56 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'-dimethylhexane-1,6-diamine oxide.

Molecular Properties

Compound NameN,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-1,6-diamine oxide
PubChem CID88644296
Molecular FormulaC30H34F26N2O6
Molecular Weight1012.56 g/mol
Exact Mass1012.20
IUPAC NameN,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-1,6-diamine oxide
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)([O-])CCCCCC[N+](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
InChIInChI=1S/C30H34F26N2O6/c1-15(59)63-17(11-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-57(3,61)9-7-5-6-8-10-58(4,62)14-18(64-16(2)60)12-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h17-18H,5-14H2,1-4H3
InChIKeyMCTZIQDOWNAQMT-UHFFFAOYSA-N
XLogP10.56
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.56
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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'-dimethylhexane-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'-dimethylhexane-1,6-diamine oxide (CID 88644296) is N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-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'-dimethylhexane-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'-dimethylhexane-1,6-diamine oxide is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)([O-])CCCCCC[N+](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'-dimethylhexane-1,6-diamine oxide?
The InChIKey is MCTZIQDOWNAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F26N2O6/c1-15(59)63-17(11-19(31,32)21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-57(3,61)9-7-5-6-8-10-58(4,62)14-18(64-16(2)60)12-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h17-18H,5-14H2,1-4H3.
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'-dimethylhexane-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'-dimethylhexane-1,6-diamine oxide has a molecular weight of 1012.56 g/mol, XLogP of 10.56, 25 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'-dimethylhexane-1,6-diamine oxide is sourced from PubChem (CID 88644296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).