2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium

C20H17BrN3O+ — CID 91196748

IUPAC2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESBrc1cccc(-c2nc3cc[n+](CCOc4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C20H16BrN3O/c21-16-6-4-5-15(13-16)20-22-18-9-10-24(14-19(18)23-20)11-12-25-17-7-2-1-3-8-17/h1-10,13-14H,11-12H2/p+1
InChIKeyFRPXEPNMRNUTFN-UHFFFAOYSA-O
MW395.28 g/mol
LogP4.36
Rot. Bonds5

About 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium

2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 91196748) has the molecular formula C20H17BrN3O+ and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium
PubChem CID91196748
Molecular FormulaC20H17BrN3O+
Molecular Weight395.28 g/mol
Exact Mass394.05
IUPAC Name2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESBrc1cccc(-c2nc3cc[n+](CCOc4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C20H16BrN3O/c21-16-6-4-5-15(13-16)20-22-18-9-10-24(14-19(18)23-20)11-12-25-17-7-2-1-3-8-17/h1-10,13-14H,11-12H2/p+1
InChIKeyFRPXEPNMRNUTFN-UHFFFAOYSA-O
XLogP4.36
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium (CID 91196748) is 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium is Brc1cccc(-c2nc3cc[n+](CCOc4ccccc4)cc3[nH]2)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The InChIKey is FRPXEPNMRNUTFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16BrN3O/c21-16-6-4-5-15(13-16)20-22-18-9-10-24(14-19(18)23-20)11-12-25-17-7-2-1-3-8-17/h1-10,13-14H,11-12H2/p+1.
What are the key properties of 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium?
2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 395.28 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-(2-phenoxyethyl)-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91196748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).