3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium

C21H19N3O2 — CID 23553328

IUPAC3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium
SMILES[O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C21H19N3O2/c25-24-11-10-20-21(15-24)23(16-22-20)12-13-26-19-8-6-18(7-9-19)14-17-4-2-1-3-5-17/h1-11,15-16H,12-14H2
InChIKeyOBCNLXQJCDOCAL-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.34
Rot. Bonds6

About 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium

3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium (PubChem CID 23553328) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium
PubChem CID23553328
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium
SMILES[O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C21H19N3O2/c25-24-11-10-20-21(15-24)23(16-22-20)12-13-26-19-8-6-18(7-9-19)14-17-4-2-1-3-5-17/h1-11,15-16H,12-14H2
InChIKeyOBCNLXQJCDOCAL-UHFFFAOYSA-N
XLogP3.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium (CID 23553328) is 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium is [O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1.
What is the InChIKey of 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The InChIKey is OBCNLXQJCDOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-24-11-10-20-21(15-24)23(16-22-20)12-13-26-19-8-6-18(7-9-19)14-17-4-2-1-3-5-17/h1-11,15-16H,12-14H2.
What are the key properties of 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium?
3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium has a molecular weight of 345.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylphenoxy)ethyl]-5-oxidoimidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 23553328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).