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

C21H26F3NO3S — CID 135006519

IUPAC[(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC(C2CC2)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26N.CHF3O3S/c1-14-12-18(16-10-11-16)19(13-15(14)2)20(21(3)4)17-8-6-5-7-9-17;2-1(3,4)8(5,6)7/h5-9,16H,10-13H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPILOXSGRZKSWNY-UHFFFAOYSA-M
MW429.50 g/mol
LogP4.64
Rot. Bonds3

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

[(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 135006519) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID135006519
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC(C2CC2)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26N.CHF3O3S/c1-14-12-18(16-10-11-16)19(13-15(14)2)20(21(3)4)17-8-6-5-7-9-17;2-1(3,4)8(5,6)7/h5-9,16H,10-13H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPILOXSGRZKSWNY-UHFFFAOYSA-M
XLogP4.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.64
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
[(2-Tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845716
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
(1-Methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
CID 134874658
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938

Frequently Asked Questions

What is the IUPAC name of [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (CID 135006519) is [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is CC1=C(C)CC(C2CC2)=C(C(c2ccccc2)=[N+](C)C)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is PILOXSGRZKSWNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N.CHF3O3S/c1-14-12-18(16-10-11-16)19(13-15(14)2)20(21(3)4)17-8-6-5-7-9-17;2-1(3,4)8(5,6)7/h5-9,16H,10-13H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
[(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135006519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).