1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane

C40H71F10N3O6S2 — CID 165045325

IUPAC1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O
InChIInChI=1S/C38H63F10N3O6S2.2CH4/c1-34(39,40)36(43,44)38(47,48)57-37(45,46)35(41,42)30-51-32(55)49(22-20-28-58-26-18-14-10-6-2-4-8-12-16-24-52)31(54)50(33(51)56)23-21-29-59-27-19-15-11-7-3-5-9-13-17-25-53;;/h52-53H,2-30H2,1H3;2*1H4
InChIKeyOUOGQHFLBJIEAL-UHFFFAOYSA-N
MW944.14 g/mol
LogP10.82
Rot. Bonds37

About 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane

1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane (PubChem CID 165045325) has the molecular formula C40H71F10N3O6S2 and a molecular weight of 944.14 g/mol. Its IUPAC name is 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane.

Molecular Properties

Compound Name1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane
PubChem CID165045325
Molecular FormulaC40H71F10N3O6S2
Molecular Weight944.14 g/mol
Exact Mass943.46
IUPAC Name1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O
InChIInChI=1S/C38H63F10N3O6S2.2CH4/c1-34(39,40)36(43,44)38(47,48)57-37(45,46)35(41,42)30-51-32(55)49(22-20-28-58-26-18-14-10-6-2-4-8-12-16-24-52)31(54)50(33(51)56)23-21-29-59-27-19-15-11-7-3-5-9-13-17-25-53;;/h52-53H,2-30H2,1H3;2*1H4
InChIKeyOUOGQHFLBJIEAL-UHFFFAOYSA-N
XLogP10.82
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.14
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane?
The IUPAC name of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane (CID 165045325) is 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane.
What is the SMILES notation for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane?
The canonical SMILES for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane is C.C.CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CCCSCCCCCCCCCCCO)c(=O)n(CCCSCCCCCCCCCCCO)c1=O.
What is the InChIKey of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane?
The InChIKey is OUOGQHFLBJIEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63F10N3O6S2.2CH4/c1-34(39,40)36(43,44)38(47,48)57-37(45,46)35(41,42)30-51-32(55)49(22-20-28-58-26-18-14-10-6-2-4-8-12-16-24-52)31(54)50(33(51)56)23-21-29-59-27-19-15-11-7-3-5-9-13-17-25-53;;/h52-53H,2-30H2,1H3;2*1H4.
What are the key properties of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane?
1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane has a molecular weight of 944.14 g/mol, XLogP of 10.82, 37 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane is sourced from PubChem (CID 165045325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).