dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate

C20H26F3NO3SSi — CID 12972041

IUPACdimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C1=C([Si](C)(C)C)C2C=CC1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H26NSi.CHF3O3S/c1-20(2)18(14-9-7-6-8-10-14)17-15-11-12-16(13-15)19(17)21(3,4)5;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWBDPLDOKAFFHMO-UHFFFAOYSA-M
MW445.58 g/mol
LogP4.18
Rot. Bonds3

About dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate

dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate (PubChem CID 12972041) has the molecular formula C20H26F3NO3SSi and a molecular weight of 445.58 g/mol. Its IUPAC name is dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
PubChem CID12972041
Molecular FormulaC20H26F3NO3SSi
Molecular Weight445.58 g/mol
Exact Mass445.14
IUPAC Namedimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C1=C([Si](C)(C)C)C2C=CC1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H26NSi.CHF3O3S/c1-20(2)18(14-9-7-6-8-10-14)17-15-11-12-16(13-15)19(17)21(3,4)5;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyWBDPLDOKAFFHMO-UHFFFAOYSA-M
XLogP4.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[(1S,4R)-3-cyclopropyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845712
(4,4-Dimethyl-1-phenylpent-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
CID 11845714
[(2-Tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845716
Dimethyl-(1-phenyl-3-trimethylsilylprop-2-ynylidene)azanium;trifluoromethanesulfonate
CID 15470828
(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
CID 134877666
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
(2,3-Diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
CID 134925077
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876
[3-Cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006444
[(2-Cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006519
[(2-Cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-(4-methylphenyl)methylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006903
[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006913

Frequently Asked Questions

What is the IUPAC name of dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate (CID 12972041) is dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate is C[N+](C)=C(C1=C([Si](C)(C)C)C2C=CC1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate?
The InChIKey is WBDPLDOKAFFHMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26NSi.CHF3O3S/c1-20(2)18(14-9-7-6-8-10-14)17-15-11-12-16(13-15)19(17)21(3,4)5;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate?
dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate has a molecular weight of 445.58 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 12972041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).