1-phenyl-2-quinolin-1-ium-1-ylethanone bromide

C17H14BrNO — CID 10936336

IUPAC1-phenyl-2-quinolin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C17H14NO.BrH/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyVJFFWWQMEMACIY-UHFFFAOYSA-M
MW328.21 g/mol
LogP0.01
Rot. Bonds3

About 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide

1-phenyl-2-quinolin-1-ium-1-ylethanone bromide (PubChem CID 10936336) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-quinolin-1-ium-1-ylethanone bromide
PubChem CID10936336
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-phenyl-2-quinolin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C17H14NO.BrH/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyVJFFWWQMEMACIY-UHFFFAOYSA-M
XLogP0.01
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide (CID 10936336) is 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide is O=C(C[n+]1cccc2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide?
The InChIKey is VJFFWWQMEMACIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14NO.BrH/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide?
1-phenyl-2-quinolin-1-ium-1-ylethanone bromide has a molecular weight of 328.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-quinolin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 10936336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).