1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide

C12H9Br4N — CID 13381026

IUPAC1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1cc(Br)c(C[n+]2ccccc2)cc1Br.[Br-]
InChIInChI=1S/C12H9Br3N.BrH/c13-10-7-12(15)11(14)6-9(10)8-16-4-2-1-3-5-16;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyAYZWKNJCTDAKPT-UHFFFAOYSA-M
MW486.83 g/mol
LogP1.31
Rot. Bonds2

About 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide

1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide (PubChem CID 13381026) has the molecular formula C12H9Br4N and a molecular weight of 486.83 g/mol. Its IUPAC name is 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide
PubChem CID13381026
Molecular FormulaC12H9Br4N
Molecular Weight486.83 g/mol
Exact Mass482.75
IUPAC Name1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1cc(Br)c(C[n+]2ccccc2)cc1Br.[Br-]
InChIInChI=1S/C12H9Br3N.BrH/c13-10-7-12(15)11(14)6-9(10)8-16-4-2-1-3-5-16;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyAYZWKNJCTDAKPT-UHFFFAOYSA-M
XLogP1.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.83
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide
CID 13381020
1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
CID 13381025
2,6-dibromo-4-(pyridin-1-ium-1-ylmethyl)phenol
CID 159529077
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium
CID 36583122
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
1,4-dibromo-2,5-bis(bromomethyl)benzene
CID 640222
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
1-benzylpyridin-1-ium;ethane
CID 90840399
4-(pyridin-1-ium-1-ylmethyl)quinoline
CID 3826944
1-[(2,4-difluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731843
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide (CID 13381026) is 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide is Brc1cc(Br)c(C[n+]2ccccc2)cc1Br.[Br-].
What is the InChIKey of 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is AYZWKNJCTDAKPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9Br3N.BrH/c13-10-7-12(15)11(14)6-9(10)8-16-4-2-1-3-5-16;/h1-7H,8H2;1H/q+1;/p-1.
What are the key properties of 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide?
1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 486.83 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 13381026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).