2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide

C33H28BrNOS — CID 135051570

IUPAC2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H28NOS.BrH/c1-25-17-19-29(20-18-25)32(35)24-36-33-22-30(27-13-7-3-8-14-27)21-31(28-15-9-4-10-16-28)34(33)23-26-11-5-2-6-12-26;/h2-22H,23-24H2,1H3;1H/q+1;/p-1
InChIKeyABBHWOXXDOGCII-UHFFFAOYSA-M
MW566.56 g/mol
LogP4.64
Rot. Bonds8

About 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide

2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide (PubChem CID 135051570) has the molecular formula C33H28BrNOS and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide
PubChem CID135051570
Molecular FormulaC33H28BrNOS
Molecular Weight566.56 g/mol
Exact Mass565.11
IUPAC Name2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H28NOS.BrH/c1-25-17-19-29(20-18-25)32(35)24-36-33-22-30(27-13-7-3-8-14-27)21-31(28-15-9-4-10-16-28)34(33)23-26-11-5-2-6-12-26;/h2-22H,23-24H2,1H3;1H/q+1;/p-1
InChIKeyABBHWOXXDOGCII-UHFFFAOYSA-M
XLogP4.64
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.64
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-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide
CID 13415465
2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 135051256
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
N-[4-[2-(4-methylphenyl)sulfanylacetyl]phenyl]-2-phenylacetamide
CID 6421543
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959018
1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
CID 102393067
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide (CID 135051570) is 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide?
The InChIKey is ABBHWOXXDOGCII-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28NOS.BrH/c1-25-17-19-29(20-18-25)32(35)24-36-33-22-30(27-13-7-3-8-14-27)21-31(28-15-9-4-10-16-28)34(33)23-26-11-5-2-6-12-26;/h2-22H,23-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide?
2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide has a molecular weight of 566.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 135051570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).