[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

C21H26F3NO3S — CID 135006913

IUPAC[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C1=C(C(C)(C)C)[C@H]2C=C[C@@H]1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26N.CHF3O3S/c1-20(2,3)18-16-12-11-15(13-16)17(18)19(21(4)5)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1/t15-,16+;/m1./s1
InChIKeyDINZKTBHFVMWTL-RCPFAERMSA-M
MW429.50 g/mol
LogP4.35
Rot. Bonds2

About [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 135006913) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID135006913
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C1=C(C(C)(C)C)[C@H]2C=C[C@@H]1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26N.CHF3O3S/c1-20(2,3)18-16-12-11-15(13-16)17(18)19(21(4)5)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1/t15-,16+;/m1./s1
InChIKeyDINZKTBHFVMWTL-RCPFAERMSA-M
XLogP4.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 11418990
(3-Cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
CID 11845547
[[(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-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
CID 12972041
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

Frequently Asked Questions

What is the IUPAC name of [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (CID 135006913) is [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is C[N+](C)=C(C1=C(C(C)(C)C)[C@H]2C=C[C@@H]1C2)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is DINZKTBHFVMWTL-RCPFAERMSA-M. The full InChI is InChI=1S/C20H26N.CHF3O3S/c1-20(2,3)18-16-12-11-15(13-16)17(18)19(21(4)5)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h6-12,15-16H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1/t15-,16+;/m1./s1.
What are the key properties of [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
[[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,4R)-3-tert-butyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135006913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).