1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride

C20H20Cl2N2O — CID 44661452

About 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride

1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 44661452) has the molecular formula C20H20Cl2N2O and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
• PubChem CID: 44661452
• Molecular Formula: C20H20Cl2N2O
• Molecular Weight: 375.30 g/mol
• Exact Mass: 374.10
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
• SMILES: COc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1.[Cl-]
• InChI: InChI=1S/C20H20ClN2O.ClH/c1-24-17-10-8-15(9-11-17)19-14-22(20-7-4-12-23(19)20)13-16-5-2-3-6-18(16)21;/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3;1H/q+1;/p-1
• InChIKey: BMZFTGKWYIEVBR-UHFFFAOYSA-M
• XLogP: 1.10
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.30
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
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 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 44661452) is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is COc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1.[Cl-].

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

The InChIKey is BMZFTGKWYIEVBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20ClN2O.ClH/c1-24-17-10-8-15(9-11-17)19-14-22(20-7-4-12-23(19)20)13-16-5-2-3-6-18(16)21;/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3;1H/q+1;/p-1.

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

1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 375.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 44661452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).