trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium

C17H32F6NO2S+ — CID 58419041

IUPACtrimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H32F6NO2S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-6-7-11-27(25,26)12-8-10-24(3,4)5/h14H,6-13H2,1-5H3/q+1
InChIKeyFCDFQSFGBLMELQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.82
Rot. Bonds11

About trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium

trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium (PubChem CID 58419041) has the molecular formula C17H32F6NO2S+ and a molecular weight of 428.50 g/mol. Its IUPAC name is trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
PubChem CID58419041
Molecular FormulaC17H32F6NO2S+
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametrimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H32F6NO2S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-6-7-11-27(25,26)12-8-10-24(3,4)5/h14H,6-13H2,1-5H3/q+1
InChIKeyFCDFQSFGBLMELQ-UHFFFAOYSA-N
XLogP4.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
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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Related Compounds

Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419002
4-[3,3,7,8,8,8-Hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
Hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419037
4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419043
Hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419048
4-[5,5,7,8,8,8-Hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419057
Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419074
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419095
chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 123372385
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
CID 143403466
Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride
CID 159485705

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The IUPAC name of trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium (CID 58419041) is trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium.
What is the SMILES notation for trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The canonical SMILES for trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium is CC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The InChIKey is FCDFQSFGBLMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F6NO2S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-6-7-11-27(25,26)12-8-10-24(3,4)5/h14H,6-13H2,1-5H3/q+1.
What are the key properties of trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium has a molecular weight of 428.50 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium is sourced from PubChem (CID 58419041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).