trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide

C11H23BrF4N2O2S — CID 161105306

IUPACtrimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide
SMILESCC(F)(CCS(=O)(=O)NCCC[N+](C)(C)C)C(F)(F)F.[Br-]
InChIInChI=1S/C11H23F4N2O2S.BrH/c1-10(12,11(13,14)15)6-9-20(18,19)16-7-5-8-17(2,3)4;/h16H,5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyZPBDEVZTUDKJQA-UHFFFAOYSA-M
MW403.28 g/mol
LogP-1.31
Rot. Bonds8

About trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide

trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide (PubChem CID 161105306) has the molecular formula C11H23BrF4N2O2S and a molecular weight of 403.28 g/mol. Its IUPAC name is trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide
PubChem CID161105306
Molecular FormulaC11H23BrF4N2O2S
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Nametrimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide
SMILESCC(F)(CCS(=O)(=O)NCCC[N+](C)(C)C)C(F)(F)F.[Br-]
InChIInChI=1S/C11H23F4N2O2S.BrH/c1-10(12,11(13,14)15)6-9-20(18,19)16-7-5-8-17(2,3)4;/h16H,5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyZPBDEVZTUDKJQA-UHFFFAOYSA-M
XLogP-1.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 5-1.31
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-methylbutyl)sulfonylamino]propyl]azanium bromide?
The IUPAC name of trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide (CID 161105306) is trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide.
What is the SMILES notation for trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide?
The canonical SMILES for trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide is CC(F)(CCS(=O)(=O)NCCC[N+](C)(C)C)C(F)(F)F.[Br-].
What is the InChIKey of trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide?
The InChIKey is ZPBDEVZTUDKJQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23F4N2O2S.BrH/c1-10(12,11(13,14)15)6-9-20(18,19)16-7-5-8-17(2,3)4;/h16H,5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide?
trimethyl-[3-[(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]propyl]azanium bromide has a molecular weight of 403.28 g/mol, XLogP of -1.31, 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-methylbutyl)sulfonylamino]propyl]azanium bromide is sourced from PubChem (CID 161105306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).