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

C21H16BrCl2NO — CID 45123596

IUPAC1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Cl)cc1Cl.[Br-]
InChIInChI=1S/C21H16Cl2NO.BrH/c22-18-8-9-19(20(23)14-18)21(25)15-24-12-10-17(11-13-24)7-6-16-4-2-1-3-5-16;/h1-14H,15H2;1H/q+1;/p-1/b7-6+;
InChIKeyZEICHXKVCKTRBZ-UHDJGPCESA-M
MW449.18 g/mol
LogP2.34
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 45123596) has the molecular formula C21H16BrCl2NO and a molecular weight of 449.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID45123596
Molecular FormulaC21H16BrCl2NO
Molecular Weight449.18 g/mol
Exact Mass446.98
IUPAC Name1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Cl)cc1Cl.[Br-]
InChIInChI=1S/C21H16Cl2NO.BrH/c22-18-8-9-19(20(23)14-18)21(25)15-24-12-10-17(11-13-24)7-6-16-4-2-1-3-5-16;/h1-14H,15H2;1H/q+1;/p-1/b7-6+;
InChIKeyZEICHXKVCKTRBZ-UHDJGPCESA-M
XLogP2.34
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 52.34
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-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
CID 126958639
2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone
CID 170860165
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299446
4-chloro-2-[(E)-2-phenylethenyl]benzamide
CID 10106537
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322
1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 21078935

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (CID 45123596) is 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Cl)cc1Cl.[Br-].
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is ZEICHXKVCKTRBZ-UHDJGPCESA-M. The full InChI is InChI=1S/C21H16Cl2NO.BrH/c22-18-8-9-19(20(23)14-18)21(25)15-24-12-10-17(11-13-24)7-6-16-4-2-1-3-5-16;/h1-14H,15H2;1H/q+1;/p-1/b7-6+;.
What are the key properties of 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 449.18 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 45123596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).