1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

C22H25BrN2O — CID 21231451

IUPAC1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C22H25N2O.BrH/c25-21(22-12-16-9-17(13-22)11-18(10-16)14-22)15-24-7-3-20(4-8-24)19-1-5-23-6-2-19;/h1-8,16-18H,9-15H2;1H/q+1;/p-1
InChIKeyQFDVLEIUMSTGKT-UHFFFAOYSA-M
MW413.36 g/mol
LogP0.83
Rot. Bonds4

About 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 21231451) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID21231451
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C22H25N2O.BrH/c25-21(22-12-16-9-17(13-22)11-18(10-16)14-22)15-24-7-3-20(4-8-24)19-1-5-23-6-2-19;/h1-8,16-18H,9-15H2;1H/q+1;/p-1
InChIKeyQFDVLEIUMSTGKT-UHFFFAOYSA-M
XLogP0.83
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (CID 21231451) is 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccc(-c2ccncc2)cc1)C12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is QFDVLEIUMSTGKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2O.BrH/c25-21(22-12-16-9-17(13-22)11-18(10-16)14-22)15-24-7-3-20(4-8-24)19-1-5-23-6-2-19;/h1-8,16-18H,9-15H2;1H/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 413.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 21231451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).