1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium

C21H12Cl2FNO — CID 24815200

IUPAC1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H
InChIKeyBNTRGCOSJQPRAE-UHFFFAOYSA-N
MW384.24 g/mol
LogP6.25
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium

1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium (PubChem CID 24815200) has the molecular formula C21H12Cl2FNO and a molecular weight of 384.24 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
PubChem CID24815200
Molecular FormulaC21H12Cl2FNO
Molecular Weight384.24 g/mol
Exact Mass383.03
IUPAC Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H
InChIKeyBNTRGCOSJQPRAE-UHFFFAOYSA-N
XLogP6.25
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.24
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium (CID 24815200) is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3)cccc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
The InChIKey is BNTRGCOSJQPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FNO/c22-18-5-2-6-19(23)20(18)21-17-4-1-3-15(16(17)11-12-25(21)26)13-7-9-14(24)10-8-13/h1-12H.
What are the key properties of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium?
1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium has a molecular weight of 384.24 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 24815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).