(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate

C13H17F3N2O3S — CID 139097107

IUPAC(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate
SMILESC/[NH+]=C1\NC(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7)
InChIKeyBUDWMDYSTAEYLZ-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.12
Rot. Bonds

About (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate

(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate (PubChem CID 139097107) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate
PubChem CID139097107
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate
SMILESC/[NH+]=C1\NC(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7)
InChIKeyBUDWMDYSTAEYLZ-UHFFFAOYSA-N
XLogP0.12
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate?
The IUPAC name of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate (CID 139097107) is (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate?
The canonical SMILES for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate is C/[NH+]=C1\NC(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate?
The InChIKey is BUDWMDYSTAEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.CHF3O3S/c1-12(2)8-9-6-4-5-7-10(9)11(13-3)14-12;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3,(H,13,14);(H,5,6,7).
What are the key properties of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate?
(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate has a molecular weight of 338.35 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 139097107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).