3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride

C21H19Cl2N3O3 — CID 22719976

About 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride

3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride (PubChem CID 22719976) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride.

Molecular Properties

• Compound Name: 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride
• PubChem CID: 22719976
• Molecular Formula: C21H19Cl2N3O3
• Molecular Weight: 432.31 g/mol
• Exact Mass: 431.08
• IUPAC Name: 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride
• SMILES: COCCn1c2c([n+](Cc3ccc(Cl)nc3)c1C)C(=O)c1ccccc1C2=O.[Cl-]
• InChI: InChI=1S/C21H19ClN3O3.ClH/c1-13-24(9-10-28-2)18-19(25(13)12-14-7-8-17(22)23-11-14)21(27)16-6-4-3-5-15(16)20(18)26;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1
• InChIKey: UJQDCYHZDBWGHO-UHFFFAOYSA-M
• XLogP: -0.39
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.31
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride?

The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride (CID 22719976) is 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride.

What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride?

The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride is COCCn1c2c([n+](Cc3ccc(Cl)nc3)c1C)C(=O)c1ccccc1C2=O.[Cl-].

What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride?

The InChIKey is UJQDCYHZDBWGHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClN3O3.ClH/c1-13-24(9-10-28-2)18-19(25(13)12-14-7-8-17(22)23-11-14)21(27)16-6-4-3-5-15(16)20(18)26;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride?

3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride has a molecular weight of 432.31 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 22719976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).