2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

C25H32BF4NO2 — CID 25208712

IUPAC2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3C(C)C)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C25H32NO2.BF4/c1-15(2)19-9-10-23(22(13-19)16(3)4)26-17(5)11-20-12-21(27-7)14-24(28-8)25(20)18(26)6;2-1(3,4)5/h9-16H,1-8H3;/q+1;-1
InChIKeyKJDMNEPZXDJWSG-UHFFFAOYSA-N
MW465.34 g/mol
LogP7.30
Rot. Bonds5

About 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208712) has the molecular formula C25H32BF4NO2 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208712
Molecular FormulaC25H32BF4NO2
Molecular Weight465.34 g/mol
Exact Mass465.25
IUPAC Name2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3C(C)C)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C25H32NO2.BF4/c1-15(2)19-9-10-23(22(13-19)16(3)4)26-17(5)11-20-12-21(27-7)14-24(28-8)25(20)18(26)6;2-1(3,4)5/h9-16H,1-8H3;/q+1;-1
InChIKeyKJDMNEPZXDJWSG-UHFFFAOYSA-N
XLogP7.30
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 57.30
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-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (CID 25208712) is 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is COc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3C(C)C)c(C)cc2c1.F[B-](F)(F)F.
What is the InChIKey of 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is KJDMNEPZXDJWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO2.BF4/c1-15(2)19-9-10-23(22(13-19)16(3)4)26-17(5)11-20-12-21(27-7)14-24(28-8)25(20)18(26)6;2-1(3,4)5/h9-16H,1-8H3;/q+1;-1.
What are the key properties of 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 465.34 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-di(propan-2-yl)phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).