1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide

C18H16BrNO — CID 10807217

IUPAC1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-8-10-16(11-9-14)18(20)13-19-12-4-6-15-5-2-3-7-17(15)19;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyWDAAYNDVOVLMBT-UHFFFAOYSA-M
MW342.24 g/mol
LogP0.32
Rot. Bonds3

About 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide

1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide (PubChem CID 10807217) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide
PubChem CID10807217
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-8-10-16(11-9-14)18(20)13-19-12-4-6-15-5-2-3-7-17(15)19;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyWDAAYNDVOVLMBT-UHFFFAOYSA-M
XLogP0.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 50.32
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-(4-methylphenyl)-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-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide (CID 10807217) is 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide is Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide?
The InChIKey is WDAAYNDVOVLMBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16NO.BrH/c1-14-8-10-16(11-9-14)18(20)13-19-12-4-6-15-5-2-3-7-17(15)19;/h2-12H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide?
1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide has a molecular weight of 342.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 10807217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).