3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide

C21H18BrClN2O — CID 45023420

IUPAC3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H18ClN2O.BrH/c1-25-19-11-5-16(6-12-19)14-23-15-20(17-7-9-18(22)10-8-17)24-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1
InChIKeyDSXOKSBSPPMCHT-UHFFFAOYSA-M
MW429.75 g/mol
LogP1.61
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide (PubChem CID 45023420) has the molecular formula C21H18BrClN2O and a molecular weight of 429.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide
PubChem CID45023420
Molecular FormulaC21H18BrClN2O
Molecular Weight429.75 g/mol
Exact Mass428.03
IUPAC Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H18ClN2O.BrH/c1-25-19-11-5-16(6-12-19)14-23-15-20(17-7-9-18(22)10-8-17)24-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1
InChIKeyDSXOKSBSPPMCHT-UHFFFAOYSA-M
XLogP1.61
TPSA17.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 51.61
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 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide (CID 45023420) is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide is COc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide?
The InChIKey is DSXOKSBSPPMCHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18ClN2O.BrH/c1-25-19-11-5-16(6-12-19)14-23-15-20(17-7-9-18(22)10-8-17)24-13-3-2-4-21(23)24;/h2-13,15H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide?
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide has a molecular weight of 429.75 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide is sourced from PubChem (CID 45023420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).