1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide

C22H21BrNO2+ — CID 126959385

IUPAC1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccc(/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C22H20NO2.BrH/c1-25-21-11-9-20(10-12-21)22(24)17-23-15-13-19(14-16-23)8-7-18-5-3-2-4-6-18;/h2-16H,17H2,1H3;1H/q+1;/b8-7+;
InChIKeyYRYFBJJSPIIKHM-USRGLUTNSA-N
MW411.32 g/mol
LogP4.61
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide

1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide (PubChem CID 126959385) has the molecular formula C22H21BrNO2+ and a molecular weight of 411.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
PubChem CID126959385
Molecular FormulaC22H21BrNO2+
Molecular Weight411.32 g/mol
Exact Mass410.08
IUPAC Name1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccc(/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C22H20NO2.BrH/c1-25-21-11-9-20(10-12-21)22(24)17-23-15-13-19(14-16-23)8-7-18-5-3-2-4-6-18;/h2-16H,17H2,1H3;1H/q+1;/b8-7+;
InChIKeyYRYFBJJSPIIKHM-USRGLUTNSA-N
XLogP4.61
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.61
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-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227255

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide (CID 126959385) is 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide is Br.COc1ccc(C(=O)C[n+]2ccc(/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The InChIKey is YRYFBJJSPIIKHM-USRGLUTNSA-N. The full InChI is InChI=1S/C22H20NO2.BrH/c1-25-21-11-9-20(10-12-21)22(24)17-23-15-13-19(14-16-23)8-7-18-5-3-2-4-6-18;/h2-16H,17H2,1H3;1H/q+1;/b8-7+;.
What are the key properties of 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide has a molecular weight of 411.32 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 126959385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).