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

C16H30F6NO3S+ — CID 58419037

IUPAChydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H30F6NO3S/c1-14(2,16(20,21)22)12-13(15(17,18)19)8-5-6-10-27(25,26)11-7-9-23(3,4)24/h13,24H,5-12H2,1-4H3/q+1
InChIKeyGFIUGBGARBYJQZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.58
Rot. Bonds11

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

hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium (PubChem CID 58419037) has the molecular formula C16H30F6NO3S+ and a molecular weight of 430.48 g/mol. Its IUPAC name is hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
PubChem CID58419037
Molecular FormulaC16H30F6NO3S+
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Namehydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
SMILESCC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H30F6NO3S/c1-14(2,16(20,21)22)12-13(15(17,18)19)8-5-6-10-27(25,26)11-7-9-23(3,4)24/h13,24H,5-12H2,1-4H3/q+1
InChIKeyGFIUGBGARBYJQZ-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.58
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
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
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005
N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
CID 157475981
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 hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The IUPAC name of hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium (CID 58419037) is hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium is CC(C)(CC(CCCCS(=O)(=O)CCC[N+](C)(C)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
The InChIKey is GFIUGBGARBYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F6NO3S/c1-14(2,16(20,21)22)12-13(15(17,18)19)8-5-6-10-27(25,26)11-7-9-23(3,4)24/h13,24H,5-12H2,1-4H3/q+1.
What are the key properties of hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium?
hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium has a molecular weight of 430.48 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium is sourced from PubChem (CID 58419037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).