2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate

C10H12BF4N — CID 11009849

IUPAC2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate
SMILESC[N+]1=Cc2ccccc2CC1.F[B-](F)(F)F
InChIInChI=1S/C10H12N.BF4/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)5/h2-5,8H,6-7H2,1H3;/q+1;-1
InChIKeyUBHNYMDLRBMBGT-UHFFFAOYSA-N
MW233.02 g/mol
LogP2.60
Rot. Bonds

About 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate

2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate (PubChem CID 11009849) has the molecular formula C10H12BF4N and a molecular weight of 233.02 g/mol. Its IUPAC name is 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate
PubChem CID11009849
Molecular FormulaC10H12BF4N
Molecular Weight233.02 g/mol
Exact Mass233.10
IUPAC Name2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate
SMILESC[N+]1=Cc2ccccc2CC1.F[B-](F)(F)F
InChIInChI=1S/C10H12N.BF4/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)5/h2-5,8H,6-7H2,1H3;/q+1;-1
InChIKeyUBHNYMDLRBMBGT-UHFFFAOYSA-N
XLogP2.60
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate (CID 11009849) is 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate is C[N+]1=Cc2ccccc2CC1.F[B-](F)(F)F.
What is the InChIKey of 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate?
The InChIKey is UBHNYMDLRBMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N.BF4/c1-11-7-6-9-4-2-3-5-10(9)8-11;2-1(3,4)5/h2-5,8H,6-7H2,1H3;/q+1;-1.
What are the key properties of 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate?
2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate has a molecular weight of 233.02 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydroisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 11009849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).