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

C21H18Br2NO+ — CID 126959386

IUPAC1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrNO.BrH/c22-20-10-8-19(9-11-20)21(24)16-23-14-12-18(13-15-23)7-6-17-4-2-1-3-5-17;/h1-15H,16H2;1H/q+1;/b7-6+;
InChIKeyPYPULJOYANYRHS-UHDJGPCESA-N
MW460.19 g/mol
LogP5.37
Rot. Bonds5

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

1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide (PubChem CID 126959386) has the molecular formula C21H18Br2NO+ and a molecular weight of 460.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
PubChem CID126959386
Molecular FormulaC21H18Br2NO+
Molecular Weight460.19 g/mol
Exact Mass457.97
IUPAC Name1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrNO.BrH/c22-20-10-8-19(9-11-20)21(24)16-23-14-12-18(13-15-23)7-6-17-4-2-1-3-5-17;/h1-15H,16H2;1H/q+1;/b7-6+;
InChIKeyPYPULJOYANYRHS-UHDJGPCESA-N
XLogP5.37
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 55.37
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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Related Compounds

1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739325
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide (CID 126959386) is 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide is Br.O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
The InChIKey is PYPULJOYANYRHS-UHDJGPCESA-N. The full InChI is InChI=1S/C21H17BrNO.BrH/c22-20-10-8-19(9-11-20)21(24)16-23-14-12-18(13-15-23)7-6-17-4-2-1-3-5-17;/h1-15H,16H2;1H/q+1;/b7-6+;.
What are the key properties of 1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide?
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide has a molecular weight of 460.19 g/mol, XLogP of 5.37, 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-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 126959386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).