1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium

C22H20Cl3N2O+ — CID 156642042

About 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium

1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium (PubChem CID 156642042) has the molecular formula C22H20Cl3N2O+ and a molecular weight of 434.77 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium
• PubChem CID: 156642042
• Molecular Formula: C22H20Cl3N2O+
• Molecular Weight: 434.77 g/mol
• Exact Mass: 433.06
• IUPAC Name: 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium
• SMILES: C#CCn1cc[n+](CC(OCc2ccc(C)cc2Cl)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C22H20Cl3N2O/c1-3-8-26-9-10-27(15-26)13-22(19-7-6-18(23)12-21(19)25)28-14-17-5-4-16(2)11-20(17)24/h1,4-7,9-12,15,22H,8,13-14H2,2H3/q+1
• InChIKey: KBIFVJTWXJETON-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium?

The IUPAC name of 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium (CID 156642042) is 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium.

What is the SMILES notation for 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium?

The canonical SMILES for 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium is C#CCn1cc[n+](CC(OCc2ccc(C)cc2Cl)c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium?

The InChIKey is KBIFVJTWXJETON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N2O/c1-3-8-26-9-10-27(15-26)13-22(19-7-6-18(23)12-21(19)25)28-14-17-5-4-16(2)11-20(17)24/h1,4-7,9-12,15,22H,8,13-14H2,2H3/q+1.

What are the key properties of 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium?

1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium has a molecular weight of 434.77 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium is sourced from PubChem (CID 156642042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).