(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C23H25F3NO3PS — CID 56835718

IUPAC(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H25NP.CHF3O3S/c1-23(2,3)18-19-12-10-11-17-22(19)24(20-13-6-4-7-14-20)21-15-8-5-9-16-21;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTAHBMHXZGOAGA-UHFFFAOYSA-M
MW483.49 g/mol
LogP3.70
Rot. Bonds5

About (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 56835718) has the molecular formula C23H25F3NO3PS and a molecular weight of 483.49 g/mol. Its IUPAC name is (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID56835718
Molecular FormulaC23H25F3NO3PS
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC Name(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H25NP.CHF3O3S/c1-23(2,3)18-19-12-10-11-17-22(19)24(20-13-6-4-7-14-20)21-15-8-5-9-16-21;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTAHBMHXZGOAGA-UHFFFAOYSA-M
XLogP3.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 56835718) is (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is OTAHBMHXZGOAGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25NP.CHF3O3S/c1-23(2,3)18-19-12-10-11-17-22(19)24(20-13-6-4-7-14-20)21-15-8-5-9-16-21;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 483.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphanylphenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 56835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).