[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

C22H30F3NO3S — CID 11845716

IUPAC[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC(C(C)(C)C)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H30N.CHF3O3S/c1-15-13-18(19(14-16(15)2)21(3,4)5)20(22(6)7)17-11-9-8-10-12-17;2-1(3,4)8(5,6)7/h8-12H,13-14H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyWUKJKEVUVOOFAD-UHFFFAOYSA-M
MW445.55 g/mol
LogP5.27
Rot. Bonds2

About [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 11845716) has the molecular formula C22H30F3NO3S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID11845716
Molecular FormulaC22H30F3NO3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC(C(C)(C)C)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H30N.CHF3O3S/c1-15-13-18(19(14-16(15)2)21(3,4)5)20(22(6)7)17-11-9-8-10-12-17;2-1(3,4)8(5,6)7/h8-12H,13-14H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyWUKJKEVUVOOFAD-UHFFFAOYSA-M
XLogP5.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.27
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-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
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
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
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874582
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
(2,3-Diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
CID 134925077
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876

Frequently Asked Questions

What is the IUPAC name of [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (CID 11845716) is [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is CC1=C(C)CC(C(C)(C)C)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is WUKJKEVUVOOFAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30N.CHF3O3S/c1-15-13-18(19(14-16(15)2)21(3,4)5)20(22(6)7)17-11-9-8-10-12-17;2-1(3,4)8(5,6)7/h8-12H,13-14H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
[(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 445.55 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 11845716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).