1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium

C28H23BrN4+2 — CID 10842017

IUPAC1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
SMILESBrc1cc(C[n+]2ccc(-c3ccncc3)cc2)cc(C[n+]2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H23BrN4/c29-28-18-22(20-32-13-5-26(6-14-32)24-1-9-30-10-2-24)17-23(19-28)21-33-15-7-27(8-16-33)25-3-11-31-12-4-25/h1-19H,20-21H2/q+2
InChIKeyMOUNAXITCRNYDD-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.24
Rot. Bonds6

About 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium

1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium (PubChem CID 10842017) has the molecular formula C28H23BrN4+2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

Compound Name1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
PubChem CID10842017
Molecular FormulaC28H23BrN4+2
Molecular Weight495.42 g/mol
Exact Mass494.11
IUPAC Name1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
SMILESBrc1cc(C[n+]2ccc(-c3ccncc3)cc2)cc(C[n+]2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H23BrN4/c29-28-18-22(20-32-13-5-26(6-14-32)24-1-9-30-10-2-24)17-23(19-28)21-33-15-7-27(8-16-33)25-3-11-31-12-4-25/h1-19H,20-21H2/q+2
InChIKeyMOUNAXITCRNYDD-UHFFFAOYSA-N
XLogP5.24
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium with MolForge

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Related Compounds

1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium
CID 102099243
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
CID 11828307
4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
CID 11700906
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
bis(3,5-dibromophenol);4-pyridin-4-ylpyridine
CID 139187304
2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
CID 71377277
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?
The IUPAC name of 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium (CID 10842017) is 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium.
What is the SMILES notation for 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?
The canonical SMILES for 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium is Brc1cc(C[n+]2ccc(-c3ccncc3)cc2)cc(C[n+]2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?
The InChIKey is MOUNAXITCRNYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4/c29-28-18-22(20-32-13-5-26(6-14-32)24-1-9-30-10-2-24)17-23(19-28)21-33-15-7-27(8-16-33)25-3-11-31-12-4-25/h1-19H,20-21H2/q+2.
What are the key properties of 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?
1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 495.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 10842017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).