2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide

C15H15BrIN3 — CID 102552348

IUPAC2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3[nH]2)c1.[I-]
InChIInChI=1S/C15H15BrN3.HI/c1-3-19-8-11(7-12(16)9-19)15-17-13-5-4-10(2)6-14(13)18-15;/h4-9H,3H2,1-2H3,(H,17,18);1H/q+1;/p-1
InChIKeyNYIMDPIYZVXHQP-UHFFFAOYSA-M
MW444.11 g/mol
LogP0.61
Rot. Bonds2

About 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide (PubChem CID 102552348) has the molecular formula C15H15BrIN3 and a molecular weight of 444.11 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide.

Molecular Properties

Compound Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide
PubChem CID102552348
Molecular FormulaC15H15BrIN3
Molecular Weight444.11 g/mol
Exact Mass442.95
IUPAC Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3[nH]2)c1.[I-]
InChIInChI=1S/C15H15BrN3.HI/c1-3-19-8-11(7-12(16)9-19)15-17-13-5-4-10(2)6-14(13)18-15;/h4-9H,3H2,1-2H3,(H,17,18);1H/q+1;/p-1
InChIKeyNYIMDPIYZVXHQP-UHFFFAOYSA-M
XLogP0.61
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 50.61
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'}

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Related Compounds

6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
CID 102552388
2-(5-bromo-2-pyridinyl)-6-methyl-1H-benzimidazole
CID 62958312
6-methyl-2-pyrimidin-5-yl-1H-benzimidazole
CID 102922101
6-chloro-2-(1-ethylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
CID 102552286
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
2-bromo-6-methyl-1H-benzimidazole
CID 18967090
6-bromo-2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 64723329
2-(4-methoxy-3,5-dimethylphenyl)-6-methyl-1H-benzimidazole
CID 146582271
6-methyl-2-[6-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole
CID 3532439
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide?
The IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide (CID 102552348) is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide.
What is the SMILES notation for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide?
The canonical SMILES for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide is CC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3[nH]2)c1.[I-].
What is the InChIKey of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide?
The InChIKey is NYIMDPIYZVXHQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrN3.HI/c1-3-19-8-11(7-12(16)9-19)15-17-13-5-4-10(2)6-14(13)18-15;/h4-9H,3H2,1-2H3,(H,17,18);1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide?
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide has a molecular weight of 444.11 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide is sourced from PubChem (CID 102552348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).