5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate

C18H14N2O — CID 139225583

IUPAC5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate
SMILES[O-]c1cccn2c3ccccc3[n+](Cc3ccccc3)c12
InChIInChI=1S/C18H14N2O/c21-17-11-6-12-19-15-9-4-5-10-16(15)20(18(17)19)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyJAQNLJACZAAENF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.50
Rot. Bonds2

About 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate

5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate (PubChem CID 139225583) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate.

Molecular Properties

Compound Name5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate
PubChem CID139225583
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate
SMILES[O-]c1cccn2c3ccccc3[n+](Cc3ccccc3)c12
InChIInChI=1S/C18H14N2O/c21-17-11-6-12-19-15-9-4-5-10-16(15)20(18(17)19)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyJAQNLJACZAAENF-UHFFFAOYSA-N
XLogP2.50
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.50
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 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate?
The IUPAC name of 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate (CID 139225583) is 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate.
What is the SMILES notation for 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate?
The canonical SMILES for 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate is [O-]c1cccn2c3ccccc3[n+](Cc3ccccc3)c12.
What is the InChIKey of 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate?
The InChIKey is JAQNLJACZAAENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c21-17-11-6-12-19-15-9-4-5-10-16(15)20(18(17)19)13-14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate?
5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate has a molecular weight of 274.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate is sourced from PubChem (CID 139225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).