bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide

C42H38Br2N8 — CID 139112383

IUPACbis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide
SMILES[Br-].[Br-].c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1.c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1
InChIInChI=1S/2C21H19N4.2BrH/c2*1-2-6-18(7-3-1)15-24-12-13-25(17-24)16-19-9-10-21(23-14-19)20-8-4-5-11-22-20;;/h2*1-14,17H,15-16H2;2*1H/q2*+1;;/p-2
InChIKeyVNVKRAIKZQXPHC-UHFFFAOYSA-L
MW814.63 g/mol
LogP0.67
Rot. Bonds10

About bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide

bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide (PubChem CID 139112383) has the molecular formula C42H38Br2N8 and a molecular weight of 814.63 g/mol. Its IUPAC name is bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide.

Molecular Properties

Compound Namebis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide
PubChem CID139112383
Molecular FormulaC42H38Br2N8
Molecular Weight814.63 g/mol
Exact Mass812.16
IUPAC Namebis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide
SMILES[Br-].[Br-].c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1.c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1
InChIInChI=1S/2C21H19N4.2BrH/c2*1-2-6-18(7-3-1)15-24-12-13-25(17-24)16-19-9-10-21(23-14-19)20-8-4-5-11-22-20;;/h2*1-14,17H,15-16H2;2*1H/q2*+1;;/p-2
InChIKeyVNVKRAIKZQXPHC-UHFFFAOYSA-L
XLogP0.67
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.63
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10043599
4-[5-(4-Fluorophenyl)-3-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide?
The IUPAC name of bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide (CID 139112383) is bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide.
What is the SMILES notation for bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide?
The canonical SMILES for bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide is [Br-].[Br-].c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1.c1ccc(Cn2cc[n+](Cc3ccc(-c4ccccn4)nc3)c2)cc1.
What is the InChIKey of bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide?
The InChIKey is VNVKRAIKZQXPHC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H19N4.2BrH/c2*1-2-6-18(7-3-1)15-24-12-13-25(17-24)16-19-9-10-21(23-14-19)20-8-4-5-11-22-20;;/h2*1-14,17H,15-16H2;2*1H/q2*+1;;/p-2.
What are the key properties of bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide?
bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide has a molecular weight of 814.63 g/mol, XLogP of 0.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(3-benzylimidazol-1-ium-1-yl)methyl]-2-pyridin-2-ylpyridine) dibromide is sourced from PubChem (CID 139112383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).