N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

C16H23F3N2O3S — CID 139097103

IUPACN-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCC(C)(C)NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H22N2.CHF3O3S/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13;2-1(3,4)8(5,6)7/h6-9H,10H2,1-5H3,(H,16,17);(H,5,6,7)
InChIKeyXYTBUYFHPSYYLN-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.29
Rot. Bonds

About N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate

N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (PubChem CID 139097103) has the molecular formula C16H23F3N2O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
PubChem CID139097103
Molecular FormulaC16H23F3N2O3S
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC NameN-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
SMILESCC(C)(C)NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H22N2.CHF3O3S/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13;2-1(3,4)8(5,6)7/h6-9H,10H2,1-5H3,(H,16,17);(H,5,6,7)
InChIKeyXYTBUYFHPSYYLN-UHFFFAOYSA-N
XLogP1.29
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.29
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 N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097101
N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097105
(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)-methylazanium;trifluoromethanesulfonate
CID 139097107
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097109
[Phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate
CID 139142129
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide
CID 143463737
3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide
CID 170409580
N,3,3-trimethyl-3,4-dihydroisoquinolin-1-amine trifluoromethanesulfonate
CID 154726636
N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine
CID 139097104

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The IUPAC name of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate (CID 139097103) is N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate.
What is the SMILES notation for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The canonical SMILES for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is CC(C)(C)NC1=[NH+]C(C)(C)Cc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
The InChIKey is XYTBUYFHPSYYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.CHF3O3S/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13;2-1(3,4)8(5,6)7/h6-9H,10H2,1-5H3,(H,16,17);(H,5,6,7).
What are the key properties of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate?
N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate has a molecular weight of 380.43 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate is sourced from PubChem (CID 139097103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).