N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide

C19H14BrFN2 — CID 86257748

IUPACN-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide
SMILESFc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIInChI=1S/C19H13FN2.BrH/c20-16-5-8-17(9-6-16)21-18-7-4-14-13-22-10-2-1-3-19(22)12-15(14)11-18;/h1-13H;1H
InChIKeyJJWQAUVVARRYRY-UHFFFAOYSA-N
MW369.24 g/mol
LogP1.47
Rot. Bonds2

About N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide

N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide (PubChem CID 86257748) has the molecular formula C19H14BrFN2 and a molecular weight of 369.24 g/mol. Its IUPAC name is N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide.

Molecular Properties

Compound NameN-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide
PubChem CID86257748
Molecular FormulaC19H14BrFN2
Molecular Weight369.24 g/mol
Exact Mass368.03
IUPAC NameN-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide
SMILESFc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIInChI=1S/C19H13FN2.BrH/c20-16-5-8-17(9-6-16)21-18-7-4-14-13-22-10-2-1-3-19(22)12-15(14)11-18;/h1-13H;1H
InChIKeyJJWQAUVVARRYRY-UHFFFAOYSA-N
XLogP1.47
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The IUPAC name of N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide (CID 86257748) is N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide.
What is the SMILES notation for N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The canonical SMILES for N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide is Fc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-].
What is the InChIKey of N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The InChIKey is JJWQAUVVARRYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2.BrH/c20-16-5-8-17(9-6-16)21-18-7-4-14-13-22-10-2-1-3-19(22)12-15(14)11-18;/h1-13H;1H.
What are the key properties of N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide has a molecular weight of 369.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide is sourced from PubChem (CID 86257748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).