2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

C21H24BF4NO2 — CID 25208562

IUPAC2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3c(C)cccc3C)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C21H24NO2.BF4/c1-13-8-7-9-14(2)21(13)22-15(3)10-17-11-18(23-5)12-19(24-6)20(17)16(22)4;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1
InChIKeyDVMKXWSRODLWIP-UHFFFAOYSA-N
MW409.23 g/mol
LogP5.67
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208562) has the molecular formula C21H24BF4NO2 and a molecular weight of 409.23 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208562
Molecular FormulaC21H24BF4NO2
Molecular Weight409.23 g/mol
Exact Mass409.18
IUPAC Name2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3c(C)cccc3C)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C21H24NO2.BF4/c1-13-8-7-9-14(2)21(13)22-15(3)10-17-11-18(23-5)12-19(24-6)20(17)16(22)4;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1
InChIKeyDVMKXWSRODLWIP-UHFFFAOYSA-N
XLogP5.67
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.23
LogP ≤ 55.67
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 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (CID 25208562) is 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is COc1cc(OC)c2c(C)[n+](-c3c(C)cccc3C)c(C)cc2c1.F[B-](F)(F)F.
What is the InChIKey of 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is DVMKXWSRODLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO2.BF4/c1-13-8-7-9-14(2)21(13)22-15(3)10-17-11-18(23-5)12-19(24-6)20(17)16(22)4;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1.
What are the key properties of 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 409.23 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).