(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C15H24F3NO3S — CID 164576987

IUPAC(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N.CHF3O3S/c1-14(2,3)13-9-7-12(8-10-13)11-15(4,5)6;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVGNVTTQGHNCLMW-UHFFFAOYSA-M
MW355.42 g/mol
LogP3.24
Rot. Bonds2

About (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 164576987) has the molecular formula C15H24F3NO3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID164576987
Molecular FormulaC15H24F3NO3S
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N.CHF3O3S/c1-14(2,3)13-9-7-12(8-10-13)11-15(4,5)6;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVGNVTTQGHNCLMW-UHFFFAOYSA-M
XLogP3.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 164576987) is (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is CC(C)(C)c1ccc(C[N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is VGNVTTQGHNCLMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N.CHF3O3S/c1-14(2,3)13-9-7-12(8-10-13)11-15(4,5)6;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 355.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 164576987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).