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

C12H10ClN3 — CID 44662651

IUPAC2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
SMILES[Cl-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H10N3.ClH/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;/h1-9H,(H,13,14);1H/q+1;/p-1
InChIKeyWZUXWJCWNYGKTG-UHFFFAOYSA-M
MW231.69 g/mol
LogP-1.16
Rot. Bonds1

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

2-pyridin-1-ium-1-yl-1H-benzimidazole chloride (PubChem CID 44662651) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
PubChem CID44662651
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
SMILES[Cl-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H10N3.ClH/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;/h1-9H,(H,13,14);1H/q+1;/p-1
InChIKeyWZUXWJCWNYGKTG-UHFFFAOYSA-M
XLogP-1.16
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
CID 71351719
2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
CID 102064083
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
CID 102064093
tris(1H-benzimidazol-2-amine);tetrakis(ruthenium(3+));chloride
CID 10440546
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-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride?
The IUPAC name of 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride (CID 44662651) is 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride?
The canonical SMILES for 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride is [Cl-].c1cc[n+](-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride?
The InChIKey is WZUXWJCWNYGKTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N3.ClH/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12;/h1-9H,(H,13,14);1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride?
2-pyridin-1-ium-1-yl-1H-benzimidazole chloride has a molecular weight of 231.69 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-1H-benzimidazole chloride is sourced from PubChem (CID 44662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).