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

C22H21BrN2O — CID 12005560

IUPAC1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIInChI=1S/C22H21N2O.BrH/c1-17-6-10-19(11-7-17)21-16-23-14-4-3-5-22(23)24(21)15-18-8-12-20(25-2)13-9-18;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyBCQLUFTVCRPODZ-UHFFFAOYSA-M
MW409.33 g/mol
LogP1.26
Rot. Bonds4

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

1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide (PubChem CID 12005560) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide
PubChem CID12005560
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIInChI=1S/C22H21N2O.BrH/c1-17-6-10-19(11-7-17)21-16-23-14-4-3-5-22(23)24(21)15-18-8-12-20(25-2)13-9-18;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyBCQLUFTVCRPODZ-UHFFFAOYSA-M
XLogP1.26
TPSA18.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.26
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 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide (CID 12005560) is 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide is COc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1.[Br-].
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide?
The InChIKey is BCQLUFTVCRPODZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2O.BrH/c1-17-6-10-19(11-7-17)21-16-23-14-4-3-5-22(23)24(21)15-18-8-12-20(25-2)13-9-18;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide?
1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide has a molecular weight of 409.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridin-4-ium bromide is sourced from PubChem (CID 12005560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).