tributyl(octyl)azanium;trifluoromethanesulfonate

C21H44F3NO3S — CID 87089406

IUPACtributyl(octyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H44N.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyYWRSPDSZBLLBPN-UHFFFAOYSA-M
MW447.65 g/mol
LogP6.62
Rot. Bonds16

About tributyl(octyl)azanium;trifluoromethanesulfonate

tributyl(octyl)azanium;trifluoromethanesulfonate (PubChem CID 87089406) has the molecular formula C21H44F3NO3S and a molecular weight of 447.65 g/mol. Its IUPAC name is tributyl(octyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributyl(octyl)azanium;trifluoromethanesulfonate
PubChem CID87089406
Molecular FormulaC21H44F3NO3S
Molecular Weight447.65 g/mol
Exact Mass447.30
IUPAC Nametributyl(octyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H44N.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyYWRSPDSZBLLBPN-UHFFFAOYSA-M
XLogP6.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.62
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 tributyl(octyl)azanium;trifluoromethanesulfonate?
The IUPAC name of tributyl(octyl)azanium;trifluoromethanesulfonate (CID 87089406) is tributyl(octyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for tributyl(octyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for tributyl(octyl)azanium;trifluoromethanesulfonate is CCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tributyl(octyl)azanium;trifluoromethanesulfonate?
The InChIKey is YWRSPDSZBLLBPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tributyl(octyl)azanium;trifluoromethanesulfonate?
tributyl(octyl)azanium;trifluoromethanesulfonate has a molecular weight of 447.65 g/mol, XLogP of 6.62, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(octyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87089406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).