1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide

C32H31BrN2 — CID 122623656

IUPAC1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide
SMILESCCCCn1c(-c2ccccc2)c(-c2ccccc2)[n+](Cc2ccccc2)c1-c1ccccc1.[Br-]
InChIInChI=1S/C32H31N2.BrH/c1-2-3-24-33-30(27-18-10-5-11-19-27)31(28-20-12-6-13-21-28)34(25-26-16-8-4-9-17-26)32(33)29-22-14-7-15-23-29;/h4-23H,2-3,24-25H2,1H3;1H/q+1;/p-1
InChIKeyBQZVXJJRDMLZMO-UHFFFAOYSA-M
MW523.52 g/mol
LogP4.63
Rot. Bonds8

About 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide

1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide (PubChem CID 122623656) has the molecular formula C32H31BrN2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide
PubChem CID122623656
Molecular FormulaC32H31BrN2
Molecular Weight523.52 g/mol
Exact Mass522.17
IUPAC Name1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide
SMILESCCCCn1c(-c2ccccc2)c(-c2ccccc2)[n+](Cc2ccccc2)c1-c1ccccc1.[Br-]
InChIInChI=1S/C32H31N2.BrH/c1-2-3-24-33-30(27-18-10-5-11-19-27)31(28-20-12-6-13-21-28)34(25-26-16-8-4-9-17-26)32(33)29-22-14-7-15-23-29;/h4-23H,2-3,24-25H2,1H3;1H/q+1;/p-1
InChIKeyBQZVXJJRDMLZMO-UHFFFAOYSA-M
XLogP4.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.63
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-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide?
The IUPAC name of 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide (CID 122623656) is 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide.
What is the SMILES notation for 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide?
The canonical SMILES for 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide is CCCCn1c(-c2ccccc2)c(-c2ccccc2)[n+](Cc2ccccc2)c1-c1ccccc1.[Br-].
What is the InChIKey of 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide?
The InChIKey is BQZVXJJRDMLZMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N2.BrH/c1-2-3-24-33-30(27-18-10-5-11-19-27)31(28-20-12-6-13-21-28)34(25-26-16-8-4-9-17-26)32(33)29-22-14-7-15-23-29;/h4-23H,2-3,24-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide?
1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide has a molecular weight of 523.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-2,4,5-triphenylimidazol-1-ium bromide is sourced from PubChem (CID 122623656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).