2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

C21H24BF4NO2 — CID 25208566

IUPAC2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C21H24NO2.BF4/c1-6-16-7-9-18(10-8-16)22-14(2)11-17-12-19(23-4)13-20(24-5)21(17)15(22)3;2-1(3,4)5/h7-13H,6H2,1-5H3;/q+1;-1
InChIKeyOMRMVBYXCVUHFF-UHFFFAOYSA-N
MW409.23 g/mol
LogP5.61
Rot. Bonds4

About 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208566) has the molecular formula C21H24BF4NO2 and a molecular weight of 409.23 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208566
Molecular FormulaC21H24BF4NO2
Molecular Weight409.23 g/mol
Exact Mass409.18
IUPAC Name2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C21H24NO2.BF4/c1-6-16-7-9-18(10-8-16)22-14(2)11-17-12-19(23-4)13-20(24-5)21(17)15(22)3;2-1(3,4)5/h7-13H,6H2,1-5H3;/q+1;-1
InChIKeyOMRMVBYXCVUHFF-UHFFFAOYSA-N
XLogP5.61
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.23
LogP ≤ 55.61
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-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (CID 25208566) is 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is CCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is OMRMVBYXCVUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO2.BF4/c1-6-16-7-9-18(10-8-16)22-14(2)11-17-12-19(23-4)13-20(24-5)21(17)15(22)3;2-1(3,4)5/h7-13H,6H2,1-5H3;/q+1;-1.
What are the key properties of 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 409.23 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).