benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

C18H25F7NO2S+ — CID 58918803

IUPACbenzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C18H25F7NO2S/c1-26(2,14-15-8-4-3-5-9-15)11-6-7-12-29(27,28)13-10-16(19,17(20,21)22)18(23,24)25/h3-5,8-9H,6-7,10-14H2,1-2H3/q+1
InChIKeyOAEMZAGDZZCXEY-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.68
Rot. Bonds10

About benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (PubChem CID 58918803) has the molecular formula C18H25F7NO2S+ and a molecular weight of 452.46 g/mol. Its IUPAC name is benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
PubChem CID58918803
Molecular FormulaC18H25F7NO2S+
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Namebenzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C18H25F7NO2S/c1-26(2,14-15-8-4-3-5-9-15)11-6-7-12-29(27,28)13-10-16(19,17(20,21)22)18(23,24)25/h3-5,8-9H,6-7,10-14H2,1-2H3/q+1
InChIKeyOAEMZAGDZZCXEY-UHFFFAOYSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The IUPAC name of benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (CID 58918803) is benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The canonical SMILES for benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is C[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The InChIKey is OAEMZAGDZZCXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F7NO2S/c1-26(2,14-15-8-4-3-5-9-15)11-6-7-12-29(27,28)13-10-16(19,17(20,21)22)18(23,24)25/h3-5,8-9H,6-7,10-14H2,1-2H3/q+1.
What are the key properties of benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium has a molecular weight of 452.46 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is sourced from PubChem (CID 58918803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).