1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide

C22H17BrN2O — CID 51057758

IUPAC1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C22H17N2O.BrH/c25-22(19-12-11-17-7-1-2-8-18(17)15-19)16-24-14-6-4-10-21(24)20-9-3-5-13-23-20;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyURBVFHSNLVCYQQ-UHFFFAOYSA-M
MW405.30 g/mol
LogP1.08
Rot. Bonds4

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

1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 51057758) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID51057758
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C22H17N2O.BrH/c25-22(19-12-11-17-7-1-2-8-18(17)15-19)16-24-14-6-4-10-21(24)20-9-3-5-13-23-20;/h1-15H,16H2;1H/q+1;/p-1
InChIKeyURBVFHSNLVCYQQ-UHFFFAOYSA-M
XLogP1.08
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.08
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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Related Compounds

1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 172549334
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
CID 172549321
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 45051067

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide (CID 51057758) is 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccccc1-c1ccccn1)c1ccc2ccccc2c1.[Br-].
What is the InChIKey of 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is URBVFHSNLVCYQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2O.BrH/c25-22(19-12-11-17-7-1-2-8-18(17)15-19)16-24-14-6-4-10-21(24)20-9-3-5-13-23-20;/h1-15H,16H2;1H/q+1;/p-1.
What are the key properties of 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide?
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 405.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 51057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).