trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride

C18H34ClF6NO2S — CID 159485705

IUPACtrimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride
SMILESCC(C)(CCCC(CCS(=O)(=O)CCCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C18H34F6NO2S.ClH/c1-16(2,18(22,23)24)11-8-9-15(17(19,20)21)10-14-28(26,27)13-7-6-12-25(3,4)5;/h15H,6-14H2,1-5H3;1H/q+1;/p-1
InChIKeyKEHTWJOTPIKHDC-UHFFFAOYSA-M
MW477.98 g/mol
LogP2.22
Rot. Bonds12

About trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride

trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride (PubChem CID 159485705) has the molecular formula C18H34ClF6NO2S and a molecular weight of 477.98 g/mol. Its IUPAC name is trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride
PubChem CID159485705
Molecular FormulaC18H34ClF6NO2S
Molecular Weight477.98 g/mol
Exact Mass477.19
IUPAC Nametrimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride
SMILESCC(C)(CCCC(CCS(=O)(=O)CCCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C18H34F6NO2S.ClH/c1-16(2,18(22,23)24)11-8-9-15(17(19,20)21)10-14-28(26,27)13-7-6-12-25(3,4)5;/h15H,6-14H2,1-5H3;1H/q+1;/p-1
InChIKeyKEHTWJOTPIKHDC-UHFFFAOYSA-M
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 52.22
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
Trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419041
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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride?
The IUPAC name of trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride (CID 159485705) is trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride.
What is the SMILES notation for trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride?
The canonical SMILES for trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride is CC(C)(CCCC(CCS(=O)(=O)CCCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride?
The InChIKey is KEHTWJOTPIKHDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34F6NO2S.ClH/c1-16(2,18(22,23)24)11-8-9-15(17(19,20)21)10-14-28(26,27)13-7-6-12-25(3,4)5;/h15H,6-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride?
trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride has a molecular weight of 477.98 g/mol, XLogP of 2.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride is sourced from PubChem (CID 159485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).