(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate

C20H20F3NO3S — CID 134925077

IUPAC(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
SMILESCC[N+](CC)=c1c(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H20N.CHF3O3S/c1-3-20(4-2)19-17(15-11-7-5-8-12-15)18(19)16-13-9-6-10-14-16;2-1(3,4)8(5,6)7/h5-14H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyMNWWTMQLSUNBAO-UHFFFAOYSA-M
MW411.45 g/mol
LogP3.76
Rot. Bonds4

About (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate

(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate (PubChem CID 134925077) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
PubChem CID134925077
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
SMILESCC[N+](CC)=c1c(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H20N.CHF3O3S/c1-3-20(4-2)19-17(15-11-7-5-8-12-15)18(19)16-13-9-6-10-14-16;2-1(3,4)8(5,6)7/h5-14H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyMNWWTMQLSUNBAO-UHFFFAOYSA-M
XLogP3.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(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
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
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 (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate (CID 134925077) is (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate is CC[N+](CC)=c1c(-c2ccccc2)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate?
The InChIKey is MNWWTMQLSUNBAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N.CHF3O3S/c1-3-20(4-2)19-17(15-11-7-5-8-12-15)18(19)16-13-9-6-10-14-16;2-1(3,4)8(5,6)7/h5-14H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate?
(2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate has a molecular weight of 411.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 134925077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).