(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate

C15H16F3NO3S — CID 11845547

IUPAC(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C#CC1CC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16N.CHF3O3S/c1-15(2)14(11-10-12-8-9-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIJFGSTIHWJSXCG-UHFFFAOYSA-M
MW347.36 g/mol
LogP2.21
Rot. Bonds1

About (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate

(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate (PubChem CID 11845547) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
PubChem CID11845547
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(C#CC1CC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16N.CHF3O3S/c1-15(2)14(11-10-12-8-9-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIJFGSTIHWJSXCG-UHFFFAOYSA-M
XLogP2.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
[[(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-(1-phenyl-3-trimethylsilylprop-2-ynylidene)azanium;trifluoromethanesulfonate
CID 15470828
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 (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate (CID 11845547) is (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate is C[N+](C)=C(C#CC1CC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is IJFGSTIHWJSXCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N.CHF3O3S/c1-15(2)14(11-10-12-8-9-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate?
(3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 347.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-phenylprop-2-ynylidene)-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 11845547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).