1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide

C21H17BrClNO — CID 177256626

IUPAC1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccccc1/C=C/c1ccccc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C21H17ClNO.BrH/c22-19-12-10-18(11-13-19)21(24)16-23-15-5-4-8-20(23)14-9-17-6-2-1-3-7-17;/h1-15H,16H2;1H/q+1;/p-1/b14-9+;
InChIKeyMAJARBOWFNSBOL-KYIGKLDSSA-M
MW414.73 g/mol
LogP1.68
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 177256626) has the molecular formula C21H17BrClNO and a molecular weight of 414.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID177256626
Molecular FormulaC21H17BrClNO
Molecular Weight414.73 g/mol
Exact Mass413.02
IUPAC Name1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccccc1/C=C/c1ccccc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C21H17ClNO.BrH/c22-19-12-10-18(11-13-19)21(24)16-23-15-5-4-8-20(23)14-9-17-6-2-1-3-7-17;/h1-15H,16H2;1H/q+1;/p-1/b14-9+;
InChIKeyMAJARBOWFNSBOL-KYIGKLDSSA-M
XLogP1.68
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 51.68
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

2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026320
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
CID 11014538
(E)-1-(4-chlorophenyl)-5-phenylpent-4-en-1-one
CID 11346279
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 45123596
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (CID 177256626) is 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccccc1/C=C/c1ccccc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is MAJARBOWFNSBOL-KYIGKLDSSA-M. The full InChI is InChI=1S/C21H17ClNO.BrH/c22-19-12-10-18(11-13-19)21(24)16-23-15-5-4-8-20(23)14-9-17-6-2-1-3-7-17;/h1-15H,16H2;1H/q+1;/p-1/b14-9+;.
What are the key properties of 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 414.73 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 177256626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).