benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate

C16H16F3NO3S — CID 134923938

IUPACbenzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16N.CHF3O3S/c1-16(2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJPPTZDHOTMHLQO-UHFFFAOYSA-M
MW359.37 g/mol
LogP2.85
Rot. Bonds2

About benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate

benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 134923938) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID134923938
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Namebenzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)=C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16N.CHF3O3S/c1-16(2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJPPTZDHOTMHLQO-UHFFFAOYSA-M
XLogP2.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.85
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'}

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Related Compounds

1,1-diphenyl-N-(1,1,1-trifluoropent-4-en-2-yl)methanimine
CID 10935569
Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
N-(diphenylmethylene)methanesulfonamide
CID 13140019
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
CID 10960591
(2-Diphenylphosphanylphenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
CID 11397186
Dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 11418990
(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
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[phenyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylidene]azanium;trifluoromethanesulfonate
CID 12972041

Frequently Asked Questions

What is the IUPAC name of benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate (CID 134923938) is benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate is C[N+](C)=C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is JPPTZDHOTMHLQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N.CHF3O3S/c1-16(2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;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 benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate?
benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 359.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134923938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).