6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide

C14H13ClIN3 — CID 102552286

IUPAC6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
SMILESCC[n+]1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.[I-]
InChIInChI=1S/C14H12ClN3.HI/c1-2-18-7-5-10(6-8-18)14-16-12-4-3-11(15)9-13(12)17-14;/h3-9H,2H2,1H3;1H
InChIKeyGFJLIPIZWLLZBP-UHFFFAOYSA-N
MW385.64 g/mol
LogP0.19
Rot. Bonds2

About 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide

6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide (PubChem CID 102552286) has the molecular formula C14H13ClIN3 and a molecular weight of 385.64 g/mol. Its IUPAC name is 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide.

Molecular Properties

Compound Name6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
PubChem CID102552286
Molecular FormulaC14H13ClIN3
Molecular Weight385.64 g/mol
Exact Mass384.98
IUPAC Name6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
SMILESCC[n+]1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.[I-]
InChIInChI=1S/C14H12ClN3.HI/c1-2-18-7-5-10(6-8-18)14-16-12-4-3-11(15)9-13(12)17-14;/h3-9H,2H2,1H3;1H
InChIKeyGFJLIPIZWLLZBP-UHFFFAOYSA-N
XLogP0.19
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide 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

6-chloro-2-(3,5-dichlorophenyl)-1H-benzimidazole
CID 64722696
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
4-(6-chloro-1H-benzimidazol-2-yl)-N-ethylbenzamide
CID 100579654
6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
CID 142671163
3-(6-chloro-1H-benzimidazol-2-yl)quinoline
CID 141307841
2-(3-bromophenyl)-6-chloro-1H-benzimidazole
CID 60646428
6-chloro-2-(2,4-dichlorophenyl)-1H-benzimidazole
CID 60646513
2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetic acid
CID 45408654
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide
CID 102552348
6-chloro-2-(5-fluoro-3-pyridinyl)-1H-benzimidazole
CID 104786095
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The IUPAC name of 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide (CID 102552286) is 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide.
What is the SMILES notation for 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The canonical SMILES for 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide is CC[n+]1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.[I-].
What is the InChIKey of 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The InChIKey is GFJLIPIZWLLZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3.HI/c1-2-18-7-5-10(6-8-18)14-16-12-4-3-11(15)9-13(12)17-14;/h3-9H,2H2,1H3;1H.
What are the key properties of 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide has a molecular weight of 385.64 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide is sourced from PubChem (CID 102552286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).