2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide

C22H18BrNO2 — CID 45053213

IUPAC2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)c1.[Br-]
InChIInChI=1S/C22H18NO2.BrH/c1-25-18-8-4-7-17(14-18)22(24)15-23-13-5-10-20-19-9-3-2-6-16(19)11-12-21(20)23;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyFQUITXIJOKFJAB-UHFFFAOYSA-M
MW408.30 g/mol
LogP1.18
Rot. Bonds4

About 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide

2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide (PubChem CID 45053213) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
PubChem CID45053213
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)c1.[Br-]
InChIInChI=1S/C22H18NO2.BrH/c1-25-18-8-4-7-17(14-18)22(24)15-23-13-5-10-20-19-9-3-2-6-16(19)11-12-21(20)23;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyFQUITXIJOKFJAB-UHFFFAOYSA-M
XLogP1.18
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764
1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877

Frequently Asked Questions

What is the IUPAC name of 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide (CID 45053213) is 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide is COc1cccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)c1.[Br-].
What is the InChIKey of 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide?
The InChIKey is FQUITXIJOKFJAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18NO2.BrH/c1-25-18-8-4-7-17(14-18)22(24)15-23-13-5-10-20-19-9-3-2-6-16(19)11-12-21(20)23;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide?
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide has a molecular weight of 408.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 45053213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).