N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

C20H23F3N2O3S — CID 139097105

IUPACN-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCc1cccc(C)c1NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22N2.CHF3O3S/c1-13-8-7-9-14(2)17(13)20-18-16-11-6-5-10-15(16)12-19(3,4)21-18;2-1(3,4)8(5,6)7/h5-11H,12H2,1-4H3,(H,20,21);(H,5,6,7)
InChIKeyLIFMCLSHLXXBBB-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.63
Rot. Bonds1

About N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (PubChem CID 139097105) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
PubChem CID139097105
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC NameN-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCc1cccc(C)c1NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22N2.CHF3O3S/c1-13-8-7-9-14(2)17(13)20-18-16-11-6-5-10-15(16)12-19(3,4)21-18;2-1(3,4)8(5,6)7/h5-11H,12H2,1-4H3,(H,20,21);(H,5,6,7)
InChIKeyLIFMCLSHLXXBBB-UHFFFAOYSA-N
XLogP2.63
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The IUPAC name of N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (CID 139097105) is N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The canonical SMILES for N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is Cc1cccc(C)c1NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The InChIKey is LIFMCLSHLXXBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.CHF3O3S/c1-13-8-7-9-14(2)17(13)20-18-16-11-6-5-10-15(16)12-19(3,4)21-18;2-1(3,4)8(5,6)7/h5-11H,12H2,1-4H3,(H,20,21);(H,5,6,7).
What are the key properties of N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate has a molecular weight of 428.48 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is sourced from PubChem (CID 139097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).