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

C23H28BF4NO2 — CID 25208714

IUPAC2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCCCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H28NO2.BF4/c1-6-7-8-18-9-11-20(12-10-18)24-16(2)13-19-14-21(25-4)15-22(26-5)23(19)17(24)3;2-1(3,4)5/h9-15H,6-8H2,1-5H3;/q+1;-1
InChIKeyLKHDGIZAKINFOC-UHFFFAOYSA-N
MW437.29 g/mol
LogP6.39
Rot. Bonds6

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

2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208714) has the molecular formula C23H28BF4NO2 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208714
Molecular FormulaC23H28BF4NO2
Molecular Weight437.29 g/mol
Exact Mass437.21
IUPAC Name2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCCCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H28NO2.BF4/c1-6-7-8-18-9-11-20(12-10-18)24-16(2)13-19-14-21(25-4)15-22(26-5)23(19)17(24)3;2-1(3,4)5/h9-15H,6-8H2,1-5H3;/q+1;-1
InChIKeyLKHDGIZAKINFOC-UHFFFAOYSA-N
XLogP6.39
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 56.39
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-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (CID 25208714) is 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is CCCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is LKHDGIZAKINFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO2.BF4/c1-6-7-8-18-9-11-20(12-10-18)24-16(2)13-19-14-21(25-4)15-22(26-5)23(19)17(24)3;2-1(3,4)5/h9-15H,6-8H2,1-5H3;/q+1;-1.
What are the key properties of 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 437.29 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).