bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate

C17H16F3NO3S — CID 10642957

IUPACbis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCc1ccc(C=[N+]=Cc2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16N.CHF3O3S/c1-13-3-7-15(8-4-13)11-17-12-16-9-5-14(2)6-10-16;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGNAFDGJMHRMVSY-UHFFFAOYSA-M
MW371.38 g/mol
LogP2.96
Rot. Bonds2

About bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate

bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate (PubChem CID 10642957) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
PubChem CID10642957
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Namebis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
SMILESCc1ccc(C=[N+]=Cc2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16N.CHF3O3S/c1-13-3-7-15(8-4-13)11-17-12-16-9-5-14(2)6-10-16;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGNAFDGJMHRMVSY-UHFFFAOYSA-M
XLogP2.96
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-N-(4-trifluoromethyl-benzylidene)-benzenesulfonamide
CID 9581575
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 87446436
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597
(NZ)-4-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 5397234
N-(4-Trifluoromethyl-benzylidene)-benzenesulfonamide
CID 9581577
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
(2-Diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
CID 11397186
(NE,S)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11471408
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
2-Benzylideneamino-1-benzylsulfonyl-3,3-di-fluoropropane
CID 129745289

Frequently Asked Questions

What is the IUPAC name of bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The IUPAC name of bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate (CID 10642957) is bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The canonical SMILES for bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate is Cc1ccc(C=[N+]=Cc2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
The InChIKey is GNAFDGJMHRMVSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N.CHF3O3S/c1-13-3-7-15(8-4-13)11-17-12-16-9-5-14(2)6-10-16;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate?
bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate has a molecular weight of 371.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 10642957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).