N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium

C25H55F2N2O4S2+ — CID 175511644

IUPACN-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(F)NS(=O)(=O)F
InChIInChI=1S/C25H54N.F2HNO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8(4,5)3-9(2,6)7/h5-25H2,1-4H3;3H/q+1;
InChIKeyVQUTWEVYBBKYOG-UHFFFAOYSA-N
MW549.86 g/mol
LogP7.52
Rot. Bonds23

About N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium

N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium (PubChem CID 175511644) has the molecular formula C25H55F2N2O4S2+ and a molecular weight of 549.86 g/mol. Its IUPAC name is N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium.

Molecular Properties

Compound NameN-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium
PubChem CID175511644
Molecular FormulaC25H55F2N2O4S2+
Molecular Weight549.86 g/mol
Exact Mass549.36
IUPAC NameN-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(F)NS(=O)(=O)F
InChIInChI=1S/C25H54N.F2HNO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8(4,5)3-9(2,6)7/h5-25H2,1-4H3;3H/q+1;
InChIKeyVQUTWEVYBBKYOG-UHFFFAOYSA-N
XLogP7.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.86
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl(trimethyl)azanium;N-fluorosulfonylsulfamoyl fluoride
CID 174816119
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
methyl(trioctyl)azanium;hydrochloride
CID 174428259
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
butyl-dodecyl-methyl-octylazanium
CID 71382086
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium?
The IUPAC name of N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium (CID 175511644) is N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium.
What is the SMILES notation for N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium?
The canonical SMILES for N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(F)NS(=O)(=O)F.
What is the InChIKey of N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium?
The InChIKey is VQUTWEVYBBKYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.F2HNO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-8(4,5)3-9(2,6)7/h5-25H2,1-4H3;3H/q+1;.
What are the key properties of N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium?
N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium has a molecular weight of 549.86 g/mol, XLogP of 7.52, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluorosulfonylsulfamoyl fluoride;methyl(trioctyl)azanium is sourced from PubChem (CID 175511644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).