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

C22H26BF4NO2 — CID 25208568

IUPAC6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H26NO2.BF4/c1-6-7-17-8-10-19(11-9-17)23-15(2)12-18-13-20(24-4)14-21(25-5)22(18)16(23)3;2-1(3,4)5/h8-14H,6-7H2,1-5H3;/q+1;-1
InChIKeyCJVHAGKTBJQTGL-UHFFFAOYSA-N
MW423.26 g/mol
LogP6.00
Rot. Bonds5

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

6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate (PubChem CID 25208568) has the molecular formula C22H26BF4NO2 and a molecular weight of 423.26 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate
PubChem CID25208568
Molecular FormulaC22H26BF4NO2
Molecular Weight423.26 g/mol
Exact Mass423.20
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H26NO2.BF4/c1-6-7-17-8-10-19(11-9-17)23-15(2)12-18-13-20(24-4)14-21(25-5)22(18)16(23)3;2-1(3,4)5/h8-14H,6-7H2,1-5H3;/q+1;-1
InChIKeyCJVHAGKTBJQTGL-UHFFFAOYSA-N
XLogP6.00
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 56.00
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-propylphenyl)isoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate (CID 25208568) is 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate is CCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1.F[B-](F)(F)F.
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate?
The InChIKey is CJVHAGKTBJQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO2.BF4/c1-6-7-17-8-10-19(11-9-17)23-15(2)12-18-13-20(24-4)14-21(25-5)22(18)16(23)3;2-1(3,4)5/h8-14H,6-7H2,1-5H3;/q+1;-1.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate?
6,8-dimethoxy-1,3-dimethyl-2-(4-propylphenyl)isoquinolin-2-ium tetrafluoroborate has a molecular weight of 423.26 g/mol, XLogP of 6.00, 5 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-propylphenyl)isoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).