6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate

C23H22BF4NO2 — CID 25208400

IUPAC6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc4ccccc4c3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C23H22NO2.BF4/c1-15-11-19-13-21(25-3)14-22(26-4)23(19)16(2)24(15)20-10-9-17-7-5-6-8-18(17)12-20;2-1(3,4)5/h5-14H,1-4H3;/q+1;-1
InChIKeyRORYFYPHOIZOCE-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.20
Rot. Bonds3

About 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate

6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208400) has the molecular formula C23H22BF4NO2 and a molecular weight of 431.24 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208400
Molecular FormulaC23H22BF4NO2
Molecular Weight431.24 g/mol
Exact Mass431.17
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc4ccccc4c3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C23H22NO2.BF4/c1-15-11-19-13-21(25-3)14-22(26-4)23(19)16(2)24(15)20-10-9-17-7-5-6-8-18(17)12-20;2-1(3,4)5/h5-14H,1-4H3;/q+1;-1
InChIKeyRORYFYPHOIZOCE-UHFFFAOYSA-N
XLogP6.20
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 56.20
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-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate (CID 25208400) is 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate is COc1cc(OC)c2c(C)[n+](-c3ccc4ccccc4c3)c(C)cc2c1.F[B-](F)(F)F.
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is RORYFYPHOIZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO2.BF4/c1-15-11-19-13-21(25-3)14-22(26-4)23(19)16(2)24(15)20-10-9-17-7-5-6-8-18(17)12-20;2-1(3,4)5/h5-14H,1-4H3;/q+1;-1.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate?
6,8-dimethoxy-1,3-dimethyl-2-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 431.24 g/mol, XLogP of 6.20, 3 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-naphthalen-2-ylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).