triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate

C26H35F3N2O6SSi — CID 87836467

IUPACtriethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate
SMILESCCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(-c3c(C)cc(C)cc3C)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H35N2O3Si.CHF3O3S/c1-7-28-31(29-8-2,30-9-3)24-12-10-23(11-13-24)18-26-14-15-27(19-26)25-21(5)16-20(4)17-22(25)6;2-1(3,4)8(5,6)7/h10-17,19H,7-9,18H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUAAPAYJOKZDKPX-UHFFFAOYSA-M
MW588.72 g/mol
LogP4.05
Rot. Bonds10

About triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate

triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate (PubChem CID 87836467) has the molecular formula C26H35F3N2O6SSi and a molecular weight of 588.72 g/mol. Its IUPAC name is triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate
PubChem CID87836467
Molecular FormulaC26H35F3N2O6SSi
Molecular Weight588.72 g/mol
Exact Mass588.19
IUPAC Nametriethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate
SMILESCCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(-c3c(C)cc(C)cc3C)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H35N2O3Si.CHF3O3S/c1-7-28-31(29-8-2,30-9-3)24-12-10-23(11-13-24)18-26-14-15-27(19-26)25-21(5)16-20(4)17-22(25)6;2-1(3,4)8(5,6)7/h10-17,19H,7-9,18H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUAAPAYJOKZDKPX-UHFFFAOYSA-M
XLogP4.05
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.72
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate?
The IUPAC name of triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate (CID 87836467) is triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate.
What is the SMILES notation for triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate?
The canonical SMILES for triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate is CCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(-c3c(C)cc(C)cc3C)c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate?
The InChIKey is UAAPAYJOKZDKPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35N2O3Si.CHF3O3S/c1-7-28-31(29-8-2,30-9-3)24-12-10-23(11-13-24)18-26-14-15-27(19-26)25-21(5)16-20(4)17-22(25)6;2-1(3,4)8(5,6)7/h10-17,19H,7-9,18H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate?
triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate has a molecular weight of 588.72 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[4-[[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]methyl]phenyl]silane;trifluoromethanesulfonate is sourced from PubChem (CID 87836467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).