2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide

C30H24Br2N6 — CID 11828307

IUPAC2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
SMILES[Br-].[Br-].c1ccc2nc(C[n+]3ccc(-c4ccncc4)cc3)c(C[n+]3ccc(-c4ccncc4)cc3)nc2c1
InChIInChI=1S/C30H24N6.2BrH/c1-2-4-28-27(3-1)33-29(21-35-17-9-25(10-18-35)23-5-13-31-14-6-23)30(34-28)22-36-19-11-26(12-20-36)24-7-15-32-16-8-24;;/h1-20H,21-22H2;2*1H/q+2;;/p-2
InChIKeyCFEGGRJVISIITM-UHFFFAOYSA-L
MW628.37 g/mol
LogP-1.57
Rot. Bonds6

About 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide

2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide (PubChem CID 11828307) has the molecular formula C30H24Br2N6 and a molecular weight of 628.37 g/mol. Its IUPAC name is 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide.

Molecular Properties

Compound Name2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
PubChem CID11828307
Molecular FormulaC30H24Br2N6
Molecular Weight628.37 g/mol
Exact Mass626.04
IUPAC Name2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
SMILES[Br-].[Br-].c1ccc2nc(C[n+]3ccc(-c4ccncc4)cc3)c(C[n+]3ccc(-c4ccncc4)cc3)nc2c1
InChIInChI=1S/C30H24N6.2BrH/c1-2-4-28-27(3-1)33-29(21-35-17-9-25(10-18-35)23-5-13-31-14-6-23)30(34-28)22-36-19-11-26(12-20-36)24-7-15-32-16-8-24;;/h1-20H,21-22H2;2*1H/q+2;;/p-2
InChIKeyCFEGGRJVISIITM-UHFFFAOYSA-L
XLogP-1.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.37
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide?
The IUPAC name of 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide (CID 11828307) is 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide.
What is the SMILES notation for 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide?
The canonical SMILES for 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide is [Br-].[Br-].c1ccc2nc(C[n+]3ccc(-c4ccncc4)cc3)c(C[n+]3ccc(-c4ccncc4)cc3)nc2c1.
What is the InChIKey of 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide?
The InChIKey is CFEGGRJVISIITM-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24N6.2BrH/c1-2-4-28-27(3-1)33-29(21-35-17-9-25(10-18-35)23-5-13-31-14-6-23)30(34-28)22-36-19-11-26(12-20-36)24-7-15-32-16-8-24;;/h1-20H,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide?
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide has a molecular weight of 628.37 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide is sourced from PubChem (CID 11828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).