2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium

C16H20Br2N2+2 — CID 53315469

IUPAC2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium
SMILESBrc1cccc[n+]1CCCCCC[n+]1ccccc1Br
InChIInChI=1S/C16H20Br2N2/c17-15-9-3-7-13-19(15)11-5-1-2-6-12-20-14-8-4-10-16(20)18/h3-4,7-10,13-14H,1-2,5-6,11-12H2/q+2
InChIKeyODYDIEWWHZGRKG-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.05
Rot. Bonds7

About 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium

2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium (PubChem CID 53315469) has the molecular formula C16H20Br2N2+2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium
PubChem CID53315469
Molecular FormulaC16H20Br2N2+2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium
SMILESBrc1cccc[n+]1CCCCCC[n+]1ccccc1Br
InChIInChI=1S/C16H20Br2N2/c17-15-9-3-7-13-19(15)11-5-1-2-6-12-20-14-8-4-10-16(20)18/h3-4,7-10,13-14H,1-2,5-6,11-12H2/q+2
InChIKeyODYDIEWWHZGRKG-UHFFFAOYSA-N
XLogP4.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium?
The IUPAC name of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium (CID 53315469) is 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium.
What is the SMILES notation for 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium?
The canonical SMILES for 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium is Brc1cccc[n+]1CCCCCC[n+]1ccccc1Br.
What is the InChIKey of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium?
The InChIKey is ODYDIEWWHZGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2/c17-15-9-3-7-13-19(15)11-5-1-2-6-12-20-14-8-4-10-16(20)18/h3-4,7-10,13-14H,1-2,5-6,11-12H2/q+2.
What are the key properties of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium?
2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium has a molecular weight of 400.16 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)hexyl]pyridin-1-ium is sourced from PubChem (CID 53315469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).