trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride

C11H20ClF7N2O2S — CID 169424826

IUPACtrimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C11H20F7N2O2S.ClH/c1-20(2,3)7-4-6-19-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18;/h19H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyLASYXQWORPERDR-UHFFFAOYSA-M
MW412.80 g/mol
LogP-0.77
Rot. Bonds8

About trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride

trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride (PubChem CID 169424826) has the molecular formula C11H20ClF7N2O2S and a molecular weight of 412.80 g/mol. Its IUPAC name is trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride
PubChem CID169424826
Molecular FormulaC11H20ClF7N2O2S
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Nametrimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C11H20F7N2O2S.ClH/c1-20(2,3)7-4-6-19-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18;/h19H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyLASYXQWORPERDR-UHFFFAOYSA-M
XLogP-0.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride?
The IUPAC name of trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride (CID 169424826) is trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride.
What is the SMILES notation for trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride?
The canonical SMILES for trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride is C[N+](C)(C)CCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride?
The InChIKey is LASYXQWORPERDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20F7N2O2S.ClH/c1-20(2,3)7-4-6-19-23(21,22)8-5-9(12,10(13,14)15)11(16,17)18;/h19H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride?
trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride has a molecular weight of 412.80 g/mol, XLogP of -0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]propyl]azanium chloride is sourced from PubChem (CID 169424826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).