1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone

C26H20Br2N2O4+2 — CID 24997251

IUPAC1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3cc(Br)ccc3O)cc2)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C26H18Br2N2O4/c27-19-1-3-23(31)21(13-19)25(33)15-29-9-5-17(6-10-29)18-7-11-30(12-8-18)16-26(34)22-14-20(28)2-4-24(22)32/h1-14H,15-16H2/p+2
InChIKeyNDPMVPRZALHPJT-UHFFFAOYSA-P
MW584.26 g/mol
LogP4.63
Rot. Bonds7

About 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone

1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone (PubChem CID 24997251) has the molecular formula C26H20Br2N2O4+2 and a molecular weight of 584.26 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone
PubChem CID24997251
Molecular FormulaC26H20Br2N2O4+2
Molecular Weight584.26 g/mol
Exact Mass581.98
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3cc(Br)ccc3O)cc2)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C26H18Br2N2O4/c27-19-1-3-23(31)21(13-19)25(33)15-29-9-5-17(6-10-29)18-7-11-30(12-8-18)16-26(34)22-14-20(28)2-4-24(22)32/h1-14H,15-16H2/p+2
InChIKeyNDPMVPRZALHPJT-UHFFFAOYSA-P
XLogP4.63
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

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CID 163109504
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
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CID 14913611
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CID 91882526
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CID 7365706

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone (CID 24997251) is 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone is O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3cc(Br)ccc3O)cc2)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone?
The InChIKey is NDPMVPRZALHPJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H18Br2N2O4/c27-19-1-3-23(31)21(13-19)25(33)15-29-9-5-17(6-10-29)18-7-11-30(12-8-18)16-26(34)22-14-20(28)2-4-24(22)32/h1-14H,15-16H2/p+2.
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone?
1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone has a molecular weight of 584.26 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 24997251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).