2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide

C16H13BrN2OS — CID 172549321

IUPAC2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccsc1.[Br-]
InChIInChI=1S/C16H13N2OS.BrH/c19-16(13-7-10-20-12-13)11-18-9-4-2-6-15(18)14-5-1-3-8-17-14;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyPNZWZBGPDAKMKU-UHFFFAOYSA-M
MW361.26 g/mol
LogP-0.02
Rot. Bonds4

About 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide

2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide (PubChem CID 172549321) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide.

Molecular Properties

Compound Name2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
PubChem CID172549321
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccsc1.[Br-]
InChIInChI=1S/C16H13N2OS.BrH/c19-16(13-7-10-20-12-13)11-18-9-4-2-6-15(18)14-5-1-3-8-17-14;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyPNZWZBGPDAKMKU-UHFFFAOYSA-M
XLogP-0.02
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 172549334
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 16958310
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide
CID 172549292
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
CID 163330893
1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide?
The IUPAC name of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide (CID 172549321) is 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide.
What is the SMILES notation for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide?
The canonical SMILES for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide is O=C(C[n+]1ccccc1-c1ccccn1)c1ccsc1.[Br-].
What is the InChIKey of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide?
The InChIKey is PNZWZBGPDAKMKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N2OS.BrH/c19-16(13-7-10-20-12-13)11-18-9-4-2-6-15(18)14-5-1-3-8-17-14;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide?
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide has a molecular weight of 361.26 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide is sourced from PubChem (CID 172549321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).