(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate

C13H20F3NO3SSi — CID 134877666

IUPAC(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
SMILESC/[N+](=C\c1ccccc1)C[Si](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20NSi.CHF3O3S/c1-13(11-14(2,3)4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1/b13-10+;
InChIKeyCGOQSZZYLMRIRW-RSGUCCNWSA-M
MW355.45 g/mol
LogP2.68
Rot. Bonds3

About (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate

(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate (PubChem CID 134877666) has the molecular formula C13H20F3NO3SSi and a molecular weight of 355.45 g/mol. Its IUPAC name is (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
PubChem CID134877666
Molecular FormulaC13H20F3NO3SSi
Molecular Weight355.45 g/mol
Exact Mass355.09
IUPAC Name(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
SMILESC/[N+](=C\c1ccccc1)C[Si](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20NSi.CHF3O3S/c1-13(11-14(2,3)4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1/b13-10+;
InChIKeyCGOQSZZYLMRIRW-RSGUCCNWSA-M
XLogP2.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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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Related Compounds

Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
(2-Diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
CID 11397186
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
CID 12972041
Dimethyl-(1-phenyl-3-trimethylsilylprop-2-ynylidene)azanium;trifluoromethanesulfonate
CID 15470828
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659
Dimethyl-[methyltellanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 139119423
(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide
CID 10610739

Frequently Asked Questions

What is the IUPAC name of (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate (CID 134877666) is (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate is C/[N+](=C\c1ccccc1)C[Si](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate?
The InChIKey is CGOQSZZYLMRIRW-RSGUCCNWSA-M. The full InChI is InChI=1S/C12H20NSi.CHF3O3S/c1-13(11-14(2,3)4)10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-10H,11H2,1-4H3;(H,5,6,7)/q+1;/p-1/b13-10+;.
What are the key properties of (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate?
(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate has a molecular weight of 355.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134877666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).