2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

C18H16BrNOS — CID 12012698

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccs1.[Br-]
InChIInChI=1S/C18H16NOS.BrH/c20-17(18-7-4-12-21-18)14-19-10-8-16(9-11-19)13-15-5-2-1-3-6-15;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyFTTFUKSZVPGUHY-UHFFFAOYSA-M
MW374.30 g/mol
LogP0.51
Rot. Bonds5

About 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 12012698) has the molecular formula C18H16BrNOS and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID12012698
Molecular FormulaC18H16BrNOS
Molecular Weight374.30 g/mol
Exact Mass373.01
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccs1.[Br-]
InChIInChI=1S/C18H16NOS.BrH/c20-17(18-7-4-12-21-18)14-19-10-8-16(9-11-19)13-15-5-2-1-3-6-15;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyFTTFUKSZVPGUHY-UHFFFAOYSA-M
XLogP0.51
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 50.51
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

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
CID 10118680
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
CID 163329145
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 12012698) is 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccs1.[Br-].
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is FTTFUKSZVPGUHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16NOS.BrH/c20-17(18-7-4-12-21-18)14-19-10-8-16(9-11-19)13-15-5-2-1-3-6-15;/h1-12H,13-14H2;1H/q+1;/p-1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 374.30 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 12012698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).