3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium

C16H20Br2N2+2 — CID 3753890

IUPAC3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium
SMILESCC(CCC(C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1
InChIInChI=1S/C16H20Br2N2/c1-13(19-9-3-5-15(17)11-19)7-8-14(2)20-10-4-6-16(18)12-20/h3-6,9-14H,7-8H2,1-2H3/q+2
InChIKeyTULMUCDXOPUSJN-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.39
Rot. Bonds5

About 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium

3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium (PubChem CID 3753890) has the molecular formula C16H20Br2N2+2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium
PubChem CID3753890
Molecular FormulaC16H20Br2N2+2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium
SMILESCC(CCC(C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1
InChIInChI=1S/C16H20Br2N2/c1-13(19-9-3-5-15(17)11-19)7-8-14(2)20-10-4-6-16(18)12-20/h3-6,9-14H,7-8H2,1-2H3/q+2
InChIKeyTULMUCDXOPUSJN-UHFFFAOYSA-N
XLogP4.39
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium?
The IUPAC name of 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium (CID 3753890) is 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium.
What is the SMILES notation for 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium?
The canonical SMILES for 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium is CC(CCC(C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1.
What is the InChIKey of 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium?
The InChIKey is TULMUCDXOPUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2/c1-13(19-9-3-5-15(17)11-19)7-8-14(2)20-10-4-6-16(18)12-20/h3-6,9-14H,7-8H2,1-2H3/q+2.
What are the key properties of 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium?
3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium has a molecular weight of 400.16 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium is sourced from PubChem (CID 3753890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).