3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride

C12H11Cl2N3 — CID 10563789

IUPAC3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1c[nH+]cc(-[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C12H9N3.2ClH/c1-2-6-12-11(5-1)14-9-15(12)10-4-3-7-13-8-10;;/h1-9H;2*1H
InChIKeyHPQRCNGUVVANFF-UHFFFAOYSA-N
MW268.15 g/mol
LogP-4.73
Rot. Bonds1

About 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride

3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride (PubChem CID 10563789) has the molecular formula C12H11Cl2N3 and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride.

Molecular Properties

Compound Name3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride
PubChem CID10563789
Molecular FormulaC12H11Cl2N3
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1c[nH+]cc(-[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C12H9N3.2ClH/c1-2-6-12-11(5-1)14-9-15(12)10-4-3-7-13-8-10;;/h1-9H;2*1H
InChIKeyHPQRCNGUVVANFF-UHFFFAOYSA-N
XLogP-4.73
TPSA33.81 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 5-4.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride?
The IUPAC name of 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride (CID 10563789) is 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride.
What is the SMILES notation for 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride?
The canonical SMILES for 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride is [Cl-].[Cl-].c1c[nH+]cc(-[n+]2c[nH]c3ccccc32)c1.
What is the InChIKey of 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride?
The InChIKey is HPQRCNGUVVANFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3.2ClH/c1-2-6-12-11(5-1)14-9-15(12)10-4-3-7-13-8-10;;/h1-9H;2*1H.
What are the key properties of 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride?
3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride has a molecular weight of 268.15 g/mol, XLogP of -4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride is sourced from PubChem (CID 10563789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).