methyl(trioctyl)azanium;trifluoromethanesulfonate

C26H54F3NO3S — CID 22678982

IUPACmethyl(trioctyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H54N.CHF3O3S/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;2-1(3,4)8(5,6)7/h5-25H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWYNCDLDEWVNKJX-UHFFFAOYSA-M
MW517.78 g/mol
LogP8.57
Rot. Bonds21

About methyl(trioctyl)azanium;trifluoromethanesulfonate

methyl(trioctyl)azanium;trifluoromethanesulfonate (PubChem CID 22678982) has the molecular formula C26H54F3NO3S and a molecular weight of 517.78 g/mol. Its IUPAC name is methyl(trioctyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;trifluoromethanesulfonate
PubChem CID22678982
Molecular FormulaC26H54F3NO3S
Molecular Weight517.78 g/mol
Exact Mass517.38
IUPAC Namemethyl(trioctyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H54N.CHF3O3S/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;2-1(3,4)8(5,6)7/h5-25H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWYNCDLDEWVNKJX-UHFFFAOYSA-M
XLogP8.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;trifluoromethanesulfonate?
The IUPAC name of methyl(trioctyl)azanium;trifluoromethanesulfonate (CID 22678982) is methyl(trioctyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl(trioctyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for methyl(trioctyl)azanium;trifluoromethanesulfonate is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl(trioctyl)azanium;trifluoromethanesulfonate?
The InChIKey is WYNCDLDEWVNKJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.CHF3O3S/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;2-1(3,4)8(5,6)7/h5-25H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl(trioctyl)azanium;trifluoromethanesulfonate?
methyl(trioctyl)azanium;trifluoromethanesulfonate has a molecular weight of 517.78 g/mol, XLogP of 8.57, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 22678982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).