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

C12H10Br3N — CID 13381020

IUPAC1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1ccc(C[n+]2ccccc2)c(Br)c1.[Br-]
InChIInChI=1S/C12H10Br2N.BrH/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyPIKOKKCRKAKFEO-UHFFFAOYSA-M
MW407.93 g/mol
LogP0.55
Rot. Bonds2

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

1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide (PubChem CID 13381020) has the molecular formula C12H10Br3N and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide
PubChem CID13381020
Molecular FormulaC12H10Br3N
Molecular Weight407.93 g/mol
Exact Mass404.84
IUPAC Name1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1ccc(C[n+]2ccccc2)c(Br)c1.[Br-]
InChIInChI=1S/C12H10Br2N.BrH/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyPIKOKKCRKAKFEO-UHFFFAOYSA-M
XLogP0.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 50.55
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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Related Compounds

1-[(2,4,5-tribromophenyl)methyl]pyridin-1-ium bromide
CID 13381026
1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
CID 13381025
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
2,4-dibromo-1-[(2,4-dibromophenyl)methylperoxymethyl]benzene
CID 151763622
2,6-dibromo-4-(pyridin-1-ium-1-ylmethyl)phenol
CID 159529077
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
2-(2,4-dibromophenyl)ethanamine
CID 73012416
N-[(2,4-dibromophenyl)methyl]benzamide
CID 175587612
2,4-dibromo-1-[2-[2-(2,4-dibromophenyl)ethyldisulfanyl]ethyl]benzene
CID 87271431
1-[(4-bromo-2-fluorophenyl)methyl]quinolin-1-ium
CID 86056972
(2,4-dibromophenyl)methanesulfonamide
CID 107944156
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-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide (CID 13381020) is 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide is Brc1ccc(C[n+]2ccccc2)c(Br)c1.[Br-].
What is the InChIKey of 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is PIKOKKCRKAKFEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10Br2N.BrH/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15;/h1-8H,9H2;1H/q+1;/p-1.
What are the key properties of 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide?
1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 407.93 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dibromophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 13381020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).