2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate

C12H10ClN3O4 — CID 71351719

IUPAC2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H10N3.ClHO4/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;2-1(3,4)5/h1-9H,(H,13,14);(H,2,3,4,5)/q+1;/p-1
InChIKeyUEZAILHICWQYOU-UHFFFAOYSA-M
MW295.68 g/mol
LogP-2.92
Rot. Bonds1

About 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate

2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate (PubChem CID 71351719) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
PubChem CID71351719
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H10N3.ClHO4/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;2-1(3,4)5/h1-9H,(H,13,14);(H,2,3,4,5)/q+1;/p-1
InChIKeyUEZAILHICWQYOU-UHFFFAOYSA-M
XLogP-2.92
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
CID 44662651
2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
CID 102064083
2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
CID 102064093
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
2-chloro-1H-benzimidazole;methane
CID 143998416
1H-benzimidazole-2-sulfinate
CID 23000784
2-methyl-1H-benzimidazole
CID 11984
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;zinc
CID 174639851
4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol
CID 57161796
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate?
The IUPAC name of 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate (CID 71351719) is 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate?
The canonical SMILES for 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate?
The InChIKey is UEZAILHICWQYOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N3.ClHO4/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;2-1(3,4)5/h1-9H,(H,13,14);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate?
2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate has a molecular weight of 295.68 g/mol, XLogP of -2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate is sourced from PubChem (CID 71351719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).