bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide

C25H22Br2N2O — CID 118735667

IUPACbis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide
SMILESO=C(c1ccc(C[n+]2ccccc2)cc1)c1ccc(C[n+]2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C25H22N2O.2BrH/c28-25(23-11-7-21(8-12-23)19-26-15-3-1-4-16-26)24-13-9-22(10-14-24)20-27-17-5-2-6-18-27;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyYUPUVOXSIFPVFX-UHFFFAOYSA-L
MW526.27 g/mol
LogP-2.40
Rot. Bonds6

About bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide

bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide (PubChem CID 118735667) has the molecular formula C25H22Br2N2O and a molecular weight of 526.27 g/mol. Its IUPAC name is bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide.

Molecular Properties

Compound Namebis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide
PubChem CID118735667
Molecular FormulaC25H22Br2N2O
Molecular Weight526.27 g/mol
Exact Mass524.01
IUPAC Namebis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide
SMILESO=C(c1ccc(C[n+]2ccccc2)cc1)c1ccc(C[n+]2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C25H22N2O.2BrH/c28-25(23-11-7-21(8-12-23)19-26-15-3-1-4-16-26)24-13-9-22(10-14-24)20-27-17-5-2-6-18-27;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyYUPUVOXSIFPVFX-UHFFFAOYSA-L
XLogP-2.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.27
LogP ≤ 5-2.40
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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Frequently Asked Questions

What is the IUPAC name of bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The IUPAC name of bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide (CID 118735667) is bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide.
What is the SMILES notation for bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The canonical SMILES for bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide is O=C(c1ccc(C[n+]2ccccc2)cc1)c1ccc(C[n+]2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The InChIKey is YUPUVOXSIFPVFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H22N2O.2BrH/c28-25(23-11-7-21(8-12-23)19-26-15-3-1-4-16-26)24-13-9-22(10-14-24)20-27-17-5-2-6-18-27;;/h1-18H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide has a molecular weight of 526.27 g/mol, XLogP of -2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide is sourced from PubChem (CID 118735667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).