1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide

C22H19Br2NO — CID 177256646

IUPAC1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1/C=C/c1ccccc1.[Br-]
InChIInChI=1S/C22H19BrNO.BrH/c1-17-6-5-15-24(16-22(25)19-10-12-20(23)13-11-19)21(17)14-9-18-7-3-2-4-8-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b14-9+;
InChIKeyCTUNGYZRHVGZBK-KYIGKLDSSA-M
MW473.21 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide

1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 177256646) has the molecular formula C22H19Br2NO and a molecular weight of 473.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID177256646
Molecular FormulaC22H19Br2NO
Molecular Weight473.21 g/mol
Exact Mass470.98
IUPAC Name1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1/C=C/c1ccccc1.[Br-]
InChIInChI=1S/C22H19BrNO.BrH/c1-17-6-5-15-24(16-22(25)19-10-12-20(23)13-11-19)21(17)14-9-18-7-3-2-4-8-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b14-9+;
InChIKeyCTUNGYZRHVGZBK-KYIGKLDSSA-M
XLogP2.10
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (CID 177256646) is 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1/C=C/c1ccccc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is CTUNGYZRHVGZBK-KYIGKLDSSA-M. The full InChI is InChI=1S/C22H19BrNO.BrH/c1-17-6-5-15-24(16-22(25)19-10-12-20(23)13-11-19)21(17)14-9-18-7-3-2-4-8-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b14-9+;.
What are the key properties of 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 473.21 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[3-methyl-2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 177256646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).