1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide

C21H19BrClNO2 — CID 87226589

IUPAC1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc(C(=O)C[n+]2ccc(OCc3ccccc3)cc2)ccc1Cl.[Br-]
InChIInChI=1S/C21H19ClNO2.BrH/c1-16-13-18(7-8-20(16)22)21(24)14-23-11-9-19(10-12-23)25-15-17-5-3-2-4-6-17;/h2-13H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyIYOURJXUVRCFJH-UHFFFAOYSA-M
MW432.75 g/mol
LogP1.40
Rot. Bonds6

About 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide

1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide (PubChem CID 87226589) has the molecular formula C21H19BrClNO2 and a molecular weight of 432.75 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
PubChem CID87226589
Molecular FormulaC21H19BrClNO2
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Name1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc(C(=O)C[n+]2ccc(OCc3ccccc3)cc2)ccc1Cl.[Br-]
InChIInChI=1S/C21H19ClNO2.BrH/c1-16-13-18(7-8-20(16)22)21(24)14-23-11-9-19(10-12-23)25-15-17-5-3-2-4-6-17;/h2-13H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyIYOURJXUVRCFJH-UHFFFAOYSA-M
XLogP1.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227112
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505612
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
4-phenylmethoxybenzoic acid
CID 68896574
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide (CID 87226589) is 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide is Cc1cc(C(=O)C[n+]2ccc(OCc3ccccc3)cc2)ccc1Cl.[Br-].
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is IYOURJXUVRCFJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClNO2.BrH/c1-16-13-18(7-8-20(16)22)21(24)14-23-11-9-19(10-12-23)25-15-17-5-3-2-4-6-17;/h2-13H,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide?
1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 432.75 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 87226589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).