1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide

C17H15Br3N2 — CID 46185138

IUPAC1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide
SMILESBrc1ccc(Cn2cc[n+](Cc3ccc(Br)cc3)c2)cc1.[Br-]
InChIInChI=1S/C17H15Br2N2.BrH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyQXXWWIYRGORZRZ-UHFFFAOYSA-M
MW487.03 g/mol
LogP1.40
Rot. Bonds4

About 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide

1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide (PubChem CID 46185138) has the molecular formula C17H15Br3N2 and a molecular weight of 487.03 g/mol. Its IUPAC name is 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide
PubChem CID46185138
Molecular FormulaC17H15Br3N2
Molecular Weight487.03 g/mol
Exact Mass483.88
IUPAC Name1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide
SMILESBrc1ccc(Cn2cc[n+](Cc3ccc(Br)cc3)c2)cc1.[Br-]
InChIInChI=1S/C17H15Br2N2.BrH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyQXXWWIYRGORZRZ-UHFFFAOYSA-M
XLogP1.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylimidazole
CID 77918
1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
1-(biphenyl-4-ylmethyl)-1H-imidazole
CID 12229396
Dechloroclotrimazole
CID 618231
1-(3-Bromobenzyl)-1H-imidazole
CID 10220337
1-(4-iodobenzyl)-1H-imidazole
CID 15984072
1-(4-Bromobenzyl)-1H-imidazole
CID 2989557
1-(1-Biphenyl-4-yl-ethyl)-1H-imidazole
CID 10354661
1-(4-fluorobenzyl)-1H-imidazole
CID 12229388
1-(4-methylbenzyl)-1H-imidazole
CID 12229395
1-(3-(4-Bromophenyl)propyl)imidazole
CID 12870397

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide?
The IUPAC name of 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide (CID 46185138) is 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide.
What is the SMILES notation for 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide?
The canonical SMILES for 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide is Brc1ccc(Cn2cc[n+](Cc3ccc(Br)cc3)c2)cc1.[Br-].
What is the InChIKey of 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide?
The InChIKey is QXXWWIYRGORZRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15Br2N2.BrH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1.
What are the key properties of 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide?
1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide has a molecular weight of 487.03 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-bromophenyl)methyl]imidazol-1-ium bromide is sourced from PubChem (CID 46185138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).