(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate

C22H21F3NO3PS — CID 11397186

IUPAC(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H21NP.CHF3O3S/c1-22(2)17-18-11-9-10-16-21(18)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVZFZNPIJBLILFW-UHFFFAOYSA-M
MW467.45 g/mol
LogP3.19
Rot. Bonds4

About (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate

(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate (PubChem CID 11397186) has the molecular formula C22H21F3NO3PS and a molecular weight of 467.45 g/mol. Its IUPAC name is (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
PubChem CID11397186
Molecular FormulaC22H21F3NO3PS
Molecular Weight467.45 g/mol
Exact Mass467.09
IUPAC Name(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H21NP.CHF3O3S/c1-22(2)17-18-11-9-10-16-21(18)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVZFZNPIJBLILFW-UHFFFAOYSA-M
XLogP3.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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

1-(Diphenylphosphinoyl)-4,4,4-trifluoro-1-phenyl-2-azabut-1-ene
CID 4090491
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
(E)-benzylidene-methyl-(trimethylsilylmethyl)azanium;trifluoromethanesulfonate
CID 134877666
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659
(E)-N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
CID 9584977
(NE,R)-N-[(2-diphenylphosphanylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 134950360
N-[(1S)-1-diphenylphosphoryl-2,2,2-trifluoroethyl]-1-phenylmethanimine
CID 1627671
N-[(1R)-1-diphenylphosphoryl-2,2,2-trifluoroethyl]-1-phenylmethanimine
CID 1627673
N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
CID 2831250
Bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 10642957

Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate (CID 11397186) is (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate is C[N+](C)=Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is VZFZNPIJBLILFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21NP.CHF3O3S/c1-22(2)17-18-11-9-10-16-21(18)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
(2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 467.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 11397186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).