[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate

C16H18F3NO3S — CID 135006444

IUPAC[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCc1ccc(C(C#CC2CC2)=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H18N.CHF3O3S/c1-12-4-9-14(10-5-12)15(16(2)3)11-8-13-6-7-13;2-1(3,4)8(5,6)7/h4-5,9-10,13H,6-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNCARGDMKLFZSBM-UHFFFAOYSA-M
MW361.39 g/mol
LogP2.52
Rot. Bonds1

About [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate

[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 135006444) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID135006444
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCc1ccc(C(C#CC2CC2)=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H18N.CHF3O3S/c1-12-4-9-14(10-5-12)15(16(2)3)11-8-13-6-7-13;2-1(3,4)8(5,6)7/h4-5,9-10,13H,6-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNCARGDMKLFZSBM-UHFFFAOYSA-M
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.52
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

(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
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
[(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 [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate (CID 135006444) is [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate is Cc1ccc(C(C#CC2CC2)=[N+](C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is NCARGDMKLFZSBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N.CHF3O3S/c1-12-4-9-14(10-5-12)15(16(2)3)11-8-13-6-7-13;2-1(3,4)8(5,6)7/h4-5,9-10,13H,6-7H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate?
[3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 361.39 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(4-methylphenyl)prop-2-ynylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135006444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).