tetrahexylazanium;trifluoromethanesulfonate

C25H52F3NO3S — CID 23088857

IUPACtetrahexylazanium;trifluoromethanesulfonate
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H52N.CHF3O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)8(5,6)7/h5-24H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPNESFMJNYMLTRZ-UHFFFAOYSA-M
MW503.76 g/mol
LogP8.18
Rot. Bonds20

About tetrahexylazanium;trifluoromethanesulfonate

tetrahexylazanium;trifluoromethanesulfonate (PubChem CID 23088857) has the molecular formula C25H52F3NO3S and a molecular weight of 503.76 g/mol. Its IUPAC name is tetrahexylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametetrahexylazanium;trifluoromethanesulfonate
PubChem CID23088857
Molecular FormulaC25H52F3NO3S
Molecular Weight503.76 g/mol
Exact Mass503.36
IUPAC Nametetrahexylazanium;trifluoromethanesulfonate
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H52N.CHF3O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)8(5,6)7/h5-24H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPNESFMJNYMLTRZ-UHFFFAOYSA-M
XLogP8.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 58.18
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 tetrahexylazanium;trifluoromethanesulfonate?
The IUPAC name of tetrahexylazanium;trifluoromethanesulfonate (CID 23088857) is tetrahexylazanium;trifluoromethanesulfonate.
What is the SMILES notation for tetrahexylazanium;trifluoromethanesulfonate?
The canonical SMILES for tetrahexylazanium;trifluoromethanesulfonate is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tetrahexylazanium;trifluoromethanesulfonate?
The InChIKey is PNESFMJNYMLTRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52N.CHF3O3S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)8(5,6)7/h5-24H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tetrahexylazanium;trifluoromethanesulfonate?
tetrahexylazanium;trifluoromethanesulfonate has a molecular weight of 503.76 g/mol, XLogP of 8.18, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrahexylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 23088857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).