4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate

C16H13BClF4N — CID 22263283

IUPAC4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)cc(Cl)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C16H13ClN.BF4/c1-18-15-10-6-5-9-13(15)14(17)11-16(18)12-7-3-2-4-8-12;2-1(3,4)5/h2-11H,1H3;/q+1;-1
InChIKeyNPGFLGYXBWRRAU-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.28
Rot. Bonds1

About 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate

4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate (PubChem CID 22263283) has the molecular formula C16H13BClF4N and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate
PubChem CID22263283
Molecular FormulaC16H13BClF4N
Molecular Weight341.54 g/mol
Exact Mass341.08
IUPAC Name4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)cc(Cl)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C16H13ClN.BF4/c1-18-15-10-6-5-9-13(15)14(17)11-16(18)12-7-3-2-4-8-12;2-1(3,4)5/h2-11H,1H3;/q+1;-1
InChIKeyNPGFLGYXBWRRAU-UHFFFAOYSA-N
XLogP5.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate?
The IUPAC name of 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate (CID 22263283) is 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate?
The canonical SMILES for 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate is C[n+]1c(-c2ccccc2)cc(Cl)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate?
The InChIKey is NPGFLGYXBWRRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN.BF4/c1-18-15-10-6-5-9-13(15)14(17)11-16(18)12-7-3-2-4-8-12;2-1(3,4)5/h2-11H,1H3;/q+1;-1.
What are the key properties of 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate?
4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate has a molecular weight of 341.54 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate is sourced from PubChem (CID 22263283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).