hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium

C17H32F6NO3S+ — CID 58419048

IUPAChydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H32F6NO3S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-5-7-11-28(26,27)12-8-6-10-24(3,4)25/h14,25H,5-13H2,1-4H3/q+1
InChIKeyJQPOFWIFORMDID-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.97
Rot. Bonds12

About hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium

hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium (PubChem CID 58419048) has the molecular formula C17H32F6NO3S+ and a molecular weight of 444.50 g/mol. Its IUPAC name is hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
PubChem CID58419048
Molecular FormulaC17H32F6NO3S+
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Namehydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H32F6NO3S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-5-7-11-28(26,27)12-8-6-10-24(3,4)25/h14,25H,5-13H2,1-4H3/q+1
InChIKeyJQPOFWIFORMDID-UHFFFAOYSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005
4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 124034401
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
CID 143403466
N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
CID 157475981

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium?
The IUPAC name of hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium (CID 58419048) is hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium is CC(C)(CC(CCCCS(=O)(=O)CCCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium?
The InChIKey is JQPOFWIFORMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F6NO3S/c1-15(2,17(21,22)23)13-14(16(18,19)20)9-5-7-11-28(26,27)12-8-6-10-24(3,4)25/h14,25H,5-13H2,1-4H3/q+1.
What are the key properties of hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium?
hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium has a molecular weight of 444.50 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium is sourced from PubChem (CID 58419048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).