2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide

C28H28Br2N4O2 — CID 156583193

IUPAC2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
SMILESCc1cc[n+](CC(=O)Nc2ccc(-c3ccc(NC(=O)C[n+]4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H26N4O2.2BrH/c1-21-11-15-31(16-12-21)19-27(33)29-25-7-3-23(4-8-25)24-5-9-26(10-6-24)30-28(34)20-32-17-13-22(2)14-18-32;;/h3-18H,19-20H2,1-2H3;2*1H
InChIKeyOSPFJMRQKJJEPZ-UHFFFAOYSA-N
MW612.37 g/mol
LogP-2.17
Rot. Bonds7

About 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide

2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide (PubChem CID 156583193) has the molecular formula C28H28Br2N4O2 and a molecular weight of 612.37 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
PubChem CID156583193
Molecular FormulaC28H28Br2N4O2
Molecular Weight612.37 g/mol
Exact Mass610.06
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
SMILESCc1cc[n+](CC(=O)Nc2ccc(-c3ccc(NC(=O)C[n+]4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H26N4O2.2BrH/c1-21-11-15-31(16-12-21)19-27(33)29-25-7-3-23(4-8-25)24-5-9-26(10-6-24)30-28(34)20-32-17-13-22(2)14-18-32;;/h3-18H,19-20H2,1-2H3;2*1H
InChIKeyOSPFJMRQKJJEPZ-UHFFFAOYSA-N
XLogP-2.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.37
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827705
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-methylphenyl)acetamide
CID 8857721
N-(3-bromo-4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827490
N-(4-methylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876537
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003
N-(2-iodophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827070
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
N-(4-iodophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877644
N-(2,5-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 4624473
2-(4-benzoylpyridin-1-ium-1-yl)-N-phenylacetamide
CID 7529013
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3165617
2-(4-methylpyridin-1-ium-1-yl)acetamide iodide
CID 2770190

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide (CID 156583193) is 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide is Cc1cc[n+](CC(=O)Nc2ccc(-c3ccc(NC(=O)C[n+]4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide?
The InChIKey is OSPFJMRQKJJEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.2BrH/c1-21-11-15-31(16-12-21)19-27(33)29-25-7-3-23(4-8-25)24-5-9-26(10-6-24)30-28(34)20-32-17-13-22(2)14-18-32;;/h3-18H,19-20H2,1-2H3;2*1H.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide?
2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide has a molecular weight of 612.37 g/mol, XLogP of -2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide is sourced from PubChem (CID 156583193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).