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

C20H14Br2N2+2 — CID 3355449

IUPAC2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium
SMILESBrc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1
InChIInChI=1S/C20H14Br2N2/c21-19-5-1-3-11-23(19)17-9-7-16-14-18(10-8-15(16)13-17)24-12-4-2-6-20(24)22/h1-14H/q+2
InChIKeyAELABBYPSJDWON-UHFFFAOYSA-N
MW442.15 g/mol
LogP4.92
Rot. Bonds2

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

2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium (PubChem CID 3355449) has the molecular formula C20H14Br2N2+2 and a molecular weight of 442.15 g/mol. Its IUPAC name is 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium
PubChem CID3355449
Molecular FormulaC20H14Br2N2+2
Molecular Weight442.15 g/mol
Exact Mass439.95
IUPAC Name2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium
SMILESBrc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1
InChIInChI=1S/C20H14Br2N2/c21-19-5-1-3-11-23(19)17-9-7-16-14-18(10-8-15(16)13-17)24-12-4-2-6-20(24)22/h1-14H/q+2
InChIKeyAELABBYPSJDWON-UHFFFAOYSA-N
XLogP4.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.15
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)naphthalen-2-yl]pyridin-1-ium?
The IUPAC name of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium (CID 3355449) is 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium.
What is the SMILES notation for 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium?
The canonical SMILES for 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium is Brc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1.
What is the InChIKey of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium?
The InChIKey is AELABBYPSJDWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2/c21-19-5-1-3-11-23(19)17-9-7-16-14-18(10-8-15(16)13-17)24-12-4-2-6-20(24)22/h1-14H/q+2.
What are the key properties of 2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium?
2-bromo-1-[6-(2-bromopyridin-1-ium-1-yl)naphthalen-2-yl]pyridin-1-ium has a molecular weight of 442.15 g/mol, XLogP of 4.92, 2 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)naphthalen-2-yl]pyridin-1-ium is sourced from PubChem (CID 3355449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).