6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate

C20H22BF4NO2 — CID 25208406

IUPAC6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C20H22NO2.BF4/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3;2-1(3,4)5/h6-12H,1-5H3;/q+1;-1
InChIKeyDINXRUJLCKSYEA-UHFFFAOYSA-N
MW395.21 g/mol
LogP5.36
Rot. Bonds3

About 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate

6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate (PubChem CID 25208406) has the molecular formula C20H22BF4NO2 and a molecular weight of 395.21 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate
PubChem CID25208406
Molecular FormulaC20H22BF4NO2
Molecular Weight395.21 g/mol
Exact Mass395.17
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C20H22NO2.BF4/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3;2-1(3,4)5/h6-12H,1-5H3;/q+1;-1
InChIKeyDINXRUJLCKSYEA-UHFFFAOYSA-N
XLogP5.36
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.21
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'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 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate (CID 25208406) is 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate is COc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F.
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate?
The InChIKey is DINXRUJLCKSYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO2.BF4/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3;2-1(3,4)5/h6-12H,1-5H3;/q+1;-1.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate?
6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate has a molecular weight of 395.21 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1,3-dimethyl-2-(4-methylphenyl)isoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).