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

C20H17Cl4N3O — CID 44662033

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

N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44662033) has the molecular formula C20H17Cl4N3O and a molecular weight of 457.19 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 44662033
• Molecular Formula: C20H17Cl4N3O
• Molecular Weight: 457.19 g/mol
• Exact Mass: 455.01
• IUPAC Name: N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc(Cl)c1.[Cl-]
• InChI: InChI=1S/C20H16Cl3N3O.ClH/c21-14-3-1-4-15(10-14)24-19(27)12-25-11-18(26-8-2-5-20(25)26)13-6-7-16(22)17(23)9-13;/h1,3-4,6-7,9-11H,2,5,8,12H2;1H
• InChIKey: MHCSQWWAMDYVHE-UHFFFAOYSA-N
• XLogP: 1.99
• 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	457.19
LogP ≤ 5	1.99
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-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44662033) is N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc(Cl)c1.[Cl-].

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

The InChIKey is MHCSQWWAMDYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O.ClH/c21-14-3-1-4-15(10-14)24-19(27)12-25-11-18(26-8-2-5-20(25)26)13-6-7-16(22)17(23)9-13;/h1,3-4,6-7,9-11H,2,5,8,12H2;1H.

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

N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 457.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44662033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).