2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide

C21H18Br2N2O — CID 12005561

IUPAC2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc(Cn2c(-c3ccc(Br)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIInChI=1S/C21H18BrN2O.BrH/c1-25-19-11-5-16(6-12-19)14-24-20(17-7-9-18(22)10-8-17)15-23-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1
InChIKeyVUNPBOGZBAOGIF-UHFFFAOYSA-M
MW474.20 g/mol
LogP1.72
Rot. Bonds4

About 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide

2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide (PubChem CID 12005561) has the molecular formula C21H18Br2N2O and a molecular weight of 474.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide
PubChem CID12005561
Molecular FormulaC21H18Br2N2O
Molecular Weight474.20 g/mol
Exact Mass471.98
IUPAC Name2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc(Cn2c(-c3ccc(Br)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIInChI=1S/C21H18BrN2O.BrH/c1-25-19-11-5-16(6-12-19)14-24-20(17-7-9-18(22)10-8-17)15-23-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1
InChIKeyVUNPBOGZBAOGIF-UHFFFAOYSA-M
XLogP1.72
TPSA18.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.20
LogP ≤ 51.72
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-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide (CID 12005561) is 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide is COc1ccc(Cn2c(-c3ccc(Br)cc3)c[n+]3ccccc23)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide?
The InChIKey is VUNPBOGZBAOGIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18BrN2O.BrH/c1-25-19-11-5-16(6-12-19)14-24-20(17-7-9-18(22)10-8-17)15-23-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide?
2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide has a molecular weight of 474.20 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium bromide is sourced from PubChem (CID 12005561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).