trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium

C11H18F9N2O2S+ — CID 139598032

IUPACtrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F9N2O2S/c1-21(6-5-7-22(2,3)4)25(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h5-7H2,1-4H3/q+1
InChIKeyYKUMGPJJYWLQDX-UHFFFAOYSA-N
MW413.33 g/mol
LogP2.77
Rot. Bonds8

About trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium

trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium (PubChem CID 139598032) has the molecular formula C11H18F9N2O2S+ and a molecular weight of 413.33 g/mol. Its IUPAC name is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
PubChem CID139598032
Molecular FormulaC11H18F9N2O2S+
Molecular Weight413.33 g/mol
Exact Mass413.09
IUPAC Nametrimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F9N2O2S/c1-21(6-5-7-22(2,3)4)25(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h5-7H2,1-4H3/q+1
InChIKeyYKUMGPJJYWLQDX-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium (CID 139598032) is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium is CN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The InChIKey is YKUMGPJJYWLQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F9N2O2S/c1-21(6-5-7-22(2,3)4)25(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h5-7H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium has a molecular weight of 413.33 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 139598032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).