1-benzyl-7-methylquinolin-1-ium bromide

C17H16BrN — CID 24892498

IUPAC1-benzyl-7-methylquinolin-1-ium bromide
SMILESCc1ccc2ccc[n+](Cc3ccccc3)c2c1.[Br-]
InChIInChI=1S/C17H16N.BrH/c1-14-9-10-16-8-5-11-18(17(16)12-14)13-15-6-3-2-4-7-15;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyUEQBHDHVPSLBOA-UHFFFAOYSA-M
MW314.23 g/mol
LogP0.49
Rot. Bonds2

About 1-benzyl-7-methylquinolin-1-ium bromide

1-benzyl-7-methylquinolin-1-ium bromide (PubChem CID 24892498) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-benzyl-7-methylquinolin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-7-methylquinolin-1-ium bromide
PubChem CID24892498
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name1-benzyl-7-methylquinolin-1-ium bromide
SMILESCc1ccc2ccc[n+](Cc3ccccc3)c2c1.[Br-]
InChIInChI=1S/C17H16N.BrH/c1-14-9-10-16-8-5-11-18(17(16)12-14)13-15-6-3-2-4-7-15;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyUEQBHDHVPSLBOA-UHFFFAOYSA-M
XLogP0.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-7-methylquinolin-1-ium 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-benzyl-7-methylquinolin-1-ium bromide?
The IUPAC name of 1-benzyl-7-methylquinolin-1-ium bromide (CID 24892498) is 1-benzyl-7-methylquinolin-1-ium bromide.
What is the SMILES notation for 1-benzyl-7-methylquinolin-1-ium bromide?
The canonical SMILES for 1-benzyl-7-methylquinolin-1-ium bromide is Cc1ccc2ccc[n+](Cc3ccccc3)c2c1.[Br-].
What is the InChIKey of 1-benzyl-7-methylquinolin-1-ium bromide?
The InChIKey is UEQBHDHVPSLBOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N.BrH/c1-14-9-10-16-8-5-11-18(17(16)12-14)13-15-6-3-2-4-7-15;/h2-12H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-7-methylquinolin-1-ium bromide?
1-benzyl-7-methylquinolin-1-ium bromide has a molecular weight of 314.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-methylquinolin-1-ium bromide is sourced from PubChem (CID 24892498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).