2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate

C11H12F3NO3S — CID 90728463

IUPAC2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
SMILESC[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12N.CHF3O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)8(5,6)7/h2-5,8H,6-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyRUITUFXNWMVZMX-UHFFFAOYSA-M
MW295.28 g/mol
LogP1.36
Rot. Bonds

About 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate

2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate (PubChem CID 90728463) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
PubChem CID90728463
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
SMILESC[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12N.CHF3O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)8(5,6)7/h2-5,8H,6-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyRUITUFXNWMVZMX-UHFFFAOYSA-M
XLogP1.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-Methyl-3,4-dihydroisoquinolin-2-ium;iodide
CID 12317147
2-Methyl-3,4-dihydro-isoquinolinium; iodide
CID 418350
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659
Benzyl-(2,2-dimethylpropylidene)-methylazanium;trifluoromethanesulfonate
CID 135005661
2-Tert-butyl-1,1-dimethylisoindol-2-ium;trifluoromethanesulfonate
CID 176426488
2-Methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate
CID 11009849
Isoquinolinium, 3,4-dihydro-2-methyl-, bromide
CID 12317150
4,4-difluoro-3H-isoquinoline
CID 89467594
4,4-Difluoro-3,3-dimethylisoquinoline
CID 126573810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate?
The IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate (CID 90728463) is 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate is C[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate?
The InChIKey is RUITUFXNWMVZMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.CHF3O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)8(5,6)7/h2-5,8H,6-7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate?
2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate has a molecular weight of 295.28 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 90728463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).