1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium

C12H9Br3N+ — CID 13381025

IUPAC1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
SMILESBrc1ccc(C[n+]2ccccc2)c(Br)c1Br
InChIInChI=1S/C12H9Br3N/c13-10-5-4-9(11(14)12(10)15)8-16-6-2-1-3-7-16/h1-7H,8H2/q+1
InChIKeyTXOMXXCBVUBBAE-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.31
Rot. Bonds2

About 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium

1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium (PubChem CID 13381025) has the molecular formula C12H9Br3N+ and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
PubChem CID13381025
Molecular FormulaC12H9Br3N+
Molecular Weight406.92 g/mol
Exact Mass403.83
IUPAC Name1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
SMILESBrc1ccc(C[n+]2ccccc2)c(Br)c1Br
InChIInChI=1S/C12H9Br3N/c13-10-5-4-9(11(14)12(10)15)8-16-6-2-1-3-7-16/h1-7H,8H2/q+1
InChIKeyTXOMXXCBVUBBAE-UHFFFAOYSA-N
XLogP4.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide
CID 13381026
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium;ethane
CID 90840399
1,2,3-tribromo-4-(2-bromopropyl)benzene
CID 22164503
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
2,6-dibromo-4-(pyridin-1-ium-1-ylmethyl)phenol
CID 159529077
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
4-(pyridin-1-ium-1-ylmethyl)quinoline
CID 3826944
1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 780786
4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium
CID 36583122

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium?
The IUPAC name of 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium (CID 13381025) is 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium is Brc1ccc(C[n+]2ccccc2)c(Br)c1Br.
What is the InChIKey of 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium?
The InChIKey is TXOMXXCBVUBBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3N/c13-10-5-4-9(11(14)12(10)15)8-16-6-2-1-3-7-16/h1-7H,8H2/q+1.
What are the key properties of 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium?
1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium has a molecular weight of 406.92 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 13381025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).