3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

C19H21F3N2O3S — CID 139097109

IUPAC3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCc1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20N2.CHF3O3S/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17;2-1(3,4)8(5,6)7/h4-11H,12H2,1-3H3,(H,19,20);(H,5,6,7)
InChIKeyBGMZPPRQKZHECP-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.32
Rot. Bonds1

About 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (PubChem CID 139097109) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
PubChem CID139097109
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCc1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20N2.CHF3O3S/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17;2-1(3,4)8(5,6)7/h4-11H,12H2,1-3H3,(H,19,20);(H,5,6,7)
InChIKeyBGMZPPRQKZHECP-UHFFFAOYSA-N
XLogP2.32
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The IUPAC name of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (CID 139097109) is 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.
What is the SMILES notation for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The canonical SMILES for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is Cc1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The InChIKey is BGMZPPRQKZHECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.CHF3O3S/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17;2-1(3,4)8(5,6)7/h4-11H,12H2,1-3H3,(H,19,20);(H,5,6,7).
What are the key properties of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate has a molecular weight of 414.45 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is sourced from PubChem (CID 139097109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).