2-bromo-1-docosylpyridin-1-ium

C27H49BrN+ — CID 174958496

IUPAC2-bromo-1-docosylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1Br
InChIInChI=1S/C27H49BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29-26-23-21-24-27(29)28/h21,23-24,26H,2-20,22,25H2,1H3/q+1
InChIKeyIFQWIMWQUSOWHX-UHFFFAOYSA-N
MW467.60 g/mol
LogP9.56
Rot. Bonds21

About 2-bromo-1-docosylpyridin-1-ium

2-bromo-1-docosylpyridin-1-ium (PubChem CID 174958496) has the molecular formula C27H49BrN+ and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-bromo-1-docosylpyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-docosylpyridin-1-ium
PubChem CID174958496
Molecular FormulaC27H49BrN+
Molecular Weight467.60 g/mol
Exact Mass466.30
IUPAC Name2-bromo-1-docosylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1Br
InChIInChI=1S/C27H49BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29-26-23-21-24-27(29)28/h21,23-24,26H,2-20,22,25H2,1H3/q+1
InChIKeyIFQWIMWQUSOWHX-UHFFFAOYSA-N
XLogP9.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 59.56
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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Related Compounds

2-bromo-1-octadecylpyridin-1-ium
CID 159905409
2-bromo-1-butylpyridin-1-ium
CID 139697459
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
1-hexylpyridin-1-ium-2-amine
CID 12924167
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-docosylpyridin-1-ium?
The IUPAC name of 2-bromo-1-docosylpyridin-1-ium (CID 174958496) is 2-bromo-1-docosylpyridin-1-ium.
What is the SMILES notation for 2-bromo-1-docosylpyridin-1-ium?
The canonical SMILES for 2-bromo-1-docosylpyridin-1-ium is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1Br.
What is the InChIKey of 2-bromo-1-docosylpyridin-1-ium?
The InChIKey is IFQWIMWQUSOWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29-26-23-21-24-27(29)28/h21,23-24,26H,2-20,22,25H2,1H3/q+1.
What are the key properties of 2-bromo-1-docosylpyridin-1-ium?
2-bromo-1-docosylpyridin-1-ium has a molecular weight of 467.60 g/mol, XLogP of 9.56, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-docosylpyridin-1-ium is sourced from PubChem (CID 174958496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).