1,3,4-tribenzylimidazol-1-ium bromide

C24H23BrN2 — CID 90675560

IUPAC1,3,4-tribenzylimidazol-1-ium bromide
SMILES[Br-].c1ccc(Cc2c[n+](Cc3ccccc3)cn2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2.BrH/c1-4-10-21(11-5-1)16-24-19-25(17-22-12-6-2-7-13-22)20-26(24)18-23-14-8-3-9-15-23;/h1-15,19-20H,16-18H2;1H/q+1;/p-1
InChIKeyYNZUBWAMUNSRBU-UHFFFAOYSA-M
MW419.37 g/mol
LogP1.47
Rot. Bonds6

About 1,3,4-tribenzylimidazol-1-ium bromide

1,3,4-tribenzylimidazol-1-ium bromide (PubChem CID 90675560) has the molecular formula C24H23BrN2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 1,3,4-tribenzylimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3,4-tribenzylimidazol-1-ium bromide
PubChem CID90675560
Molecular FormulaC24H23BrN2
Molecular Weight419.37 g/mol
Exact Mass418.10
IUPAC Name1,3,4-tribenzylimidazol-1-ium bromide
SMILES[Br-].c1ccc(Cc2c[n+](Cc3ccccc3)cn2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2.BrH/c1-4-10-21(11-5-1)16-24-19-25(17-22-12-6-2-7-13-22)20-26(24)18-23-14-8-3-9-15-23;/h1-15,19-20H,16-18H2;1H/q+1;/p-1
InChIKeyYNZUBWAMUNSRBU-UHFFFAOYSA-M
XLogP1.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 1,3,4-tribenzylimidazol-1-ium bromide?
The IUPAC name of 1,3,4-tribenzylimidazol-1-ium bromide (CID 90675560) is 1,3,4-tribenzylimidazol-1-ium bromide.
What is the SMILES notation for 1,3,4-tribenzylimidazol-1-ium bromide?
The canonical SMILES for 1,3,4-tribenzylimidazol-1-ium bromide is [Br-].c1ccc(Cc2c[n+](Cc3ccccc3)cn2Cc2ccccc2)cc1.
What is the InChIKey of 1,3,4-tribenzylimidazol-1-ium bromide?
The InChIKey is YNZUBWAMUNSRBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N2.BrH/c1-4-10-21(11-5-1)16-24-19-25(17-22-12-6-2-7-13-22)20-26(24)18-23-14-8-3-9-15-23;/h1-15,19-20H,16-18H2;1H/q+1;/p-1.
What are the key properties of 1,3,4-tribenzylimidazol-1-ium bromide?
1,3,4-tribenzylimidazol-1-ium bromide has a molecular weight of 419.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tribenzylimidazol-1-ium bromide is sourced from PubChem (CID 90675560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).