2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride

C30H30Cl5N3O2 — CID 21443142

About 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride (PubChem CID 21443142) has the molecular formula C30H30Cl5N3O2 and a molecular weight of 641.85 g/mol. Its IUPAC name is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride.

Molecular Properties

• Compound Name: 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride
• PubChem CID: 21443142
• Molecular Formula: C30H30Cl5N3O2
• Molecular Weight: 641.85 g/mol
• Exact Mass: 639.08
• IUPAC Name: 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride
• SMILES: CCN(C(=O)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1c(C)cccc1C.[Cl-]
• InChI: InChI=1S/C30H30Cl4N3O2.ClH/c1-4-37(30-20(2)6-5-7-21(30)3)29(38)17-36-13-12-35(19-36)16-28(25-11-10-24(32)15-27(25)34)39-18-22-8-9-23(31)14-26(22)33;/h5-15,19,28H,4,16-18H2,1-3H3;1H/q+1;/p-1
• InChIKey: YGYCLAXEOJJCNS-UHFFFAOYSA-M
• XLogP: 5.02
• TPSA: 38.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride?

The IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride (CID 21443142) is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride.

What is the SMILES notation for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride?

The canonical SMILES for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride is CCN(C(=O)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1c(C)cccc1C.[Cl-].

What is the InChIKey of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride?

The InChIKey is YGYCLAXEOJJCNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30Cl4N3O2.ClH/c1-4-37(30-20(2)6-5-7-21(30)3)29(38)17-36-13-12-35(19-36)16-28(25-11-10-24(32)15-27(25)34)39-18-22-8-9-23(31)14-26(22)33;/h5-15,19,28H,4,16-18H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride?

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride has a molecular weight of 641.85 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride is sourced from PubChem (CID 21443142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).