N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C21H20Cl3N3O — CID 44661676

About N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44661676) has the molecular formula C21H20Cl3N3O and a molecular weight of 436.77 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 44661676
• Molecular Formula: C21H20Cl3N3O
• Molecular Weight: 436.77 g/mol
• Exact Mass: 435.07
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cc1ccc(-c2c[n+](CC(=O)Nc3c(Cl)cccc3Cl)c3n2CCC3)cc1.[Cl-]
• InChI: InChI=1S/C21H19Cl2N3O.ClH/c1-14-7-9-15(10-8-14)18-12-25(20-6-3-11-26(18)20)13-19(27)24-21-16(22)4-2-5-17(21)23;/h2,4-5,7-10,12H,3,6,11,13H2,1H3;1H
• InChIKey: COQQVFPGQJRYQT-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.77
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44661676) is N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3c(Cl)cccc3Cl)c3n2CCC3)cc1.[Cl-].

What is the InChIKey of N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The InChIKey is COQQVFPGQJRYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O.ClH/c1-14-7-9-15(10-8-14)18-12-25(20-6-3-11-26(18)20)13-19(27)24-21-16(22)4-2-5-17(21)23;/h2,4-5,7-10,12H,3,6,11,13H2,1H3;1H.

What are the key properties of N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 436.77 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44661676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).