6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide

C14H14IN3O — CID 142671163

IUPAC6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
SMILESCOc1ccc2nc(-c3cc[n+](C)cc3)[nH]c2c1.[I-]
InChIInChI=1S/C14H13N3O.HI/c1-17-7-5-10(6-8-17)14-15-12-4-3-11(18-2)9-13(12)16-14;/h3-9H,1-2H3;1H
InChIKeyVMWMPNHAYAZPKK-UHFFFAOYSA-N
MW367.19 g/mol
LogP-0.93
Rot. Bonds2

About 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide

6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide (PubChem CID 142671163) has the molecular formula C14H14IN3O and a molecular weight of 367.19 g/mol. Its IUPAC name is 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide.

Molecular Properties

Compound Name6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
PubChem CID142671163
Molecular FormulaC14H14IN3O
Molecular Weight367.19 g/mol
Exact Mass367.02
IUPAC Name6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
SMILESCOc1ccc2nc(-c3cc[n+](C)cc3)[nH]c2c1.[I-]
InChIInChI=1S/C14H13N3O.HI/c1-17-7-5-10(6-8-17)14-15-12-4-3-11(18-2)9-13(12)16-14;/h3-9H,1-2H3;1H
InChIKeyVMWMPNHAYAZPKK-UHFFFAOYSA-N
XLogP-0.93
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
6-methoxy-2-(5-methylfuran-3-yl)-1H-benzimidazole
CID 114821621
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-bromo-3-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017648
3-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 754001
3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 118624494
2-(5-iodothiophen-3-yl)-6-methoxy-1H-benzimidazole
CID 79693448
5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-3-ol
CID 65017825
2-(2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017607
5-(3,5-dimethoxyphenyl)-3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-1,2,4-oxadiazole
CID 118624693
2-(2,5-dimethylphenyl)-6-methoxy-1H-benzimidazole
CID 65017877

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The IUPAC name of 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide (CID 142671163) is 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide.
What is the SMILES notation for 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The canonical SMILES for 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide is COc1ccc2nc(-c3cc[n+](C)cc3)[nH]c2c1.[I-].
What is the InChIKey of 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
The InChIKey is VMWMPNHAYAZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O.HI/c1-17-7-5-10(6-8-17)14-15-12-4-3-11(18-2)9-13(12)16-14;/h3-9H,1-2H3;1H.
What are the key properties of 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide?
6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide has a molecular weight of 367.19 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide is sourced from PubChem (CID 142671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).