2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide

C28H23BrN2O — CID 126475975

IUPAC2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1c(-c2ccc(-c3ccccc3)cc2)[n+](CC(=O)c2ccccc2)c2ccccn12.[Br-]
InChIInChI=1S/C28H23N2O.BrH/c1-21-28(25-17-15-23(16-18-25)22-10-4-2-5-11-22)30(27-14-8-9-19-29(21)27)20-26(31)24-12-6-3-7-13-24;/h2-19H,20H2,1H3;1H/q+1;/p-1
InChIKeyFLFYXXQKQLKDTE-UHFFFAOYSA-M
MW483.41 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 126475975) has the molecular formula C28H23BrN2O and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID126475975
Molecular FormulaC28H23BrN2O
Molecular Weight483.41 g/mol
Exact Mass482.10
IUPAC Name2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1c(-c2ccc(-c3ccccc3)cc2)[n+](CC(=O)c2ccccc2)c2ccccn12.[Br-]
InChIInChI=1S/C28H23N2O.BrH/c1-21-28(25-17-15-23(16-18-25)22-10-4-2-5-11-22)30(27-14-8-9-19-29(21)27)20-26(31)24-12-6-3-7-13-24;/h2-19H,20H2,1H3;1H/q+1;/p-1
InChIKeyFLFYXXQKQLKDTE-UHFFFAOYSA-M
XLogP2.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 126475975) is 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide is Cc1c(-c2ccc(-c3ccccc3)cc2)[n+](CC(=O)c2ccccc2)c2ccccn12.[Br-].
What is the InChIKey of 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is FLFYXXQKQLKDTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23N2O.BrH/c1-21-28(25-17-15-23(16-18-25)22-10-4-2-5-11-22)30(27-14-8-9-19-29(21)27)20-26(31)24-12-6-3-7-13-24;/h2-19H,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 483.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 126475975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).