1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium

C25H21Cl4N2O+ — CID 129318615

IUPAC1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium
SMILESClc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl4N2O/c26-20-5-1-18(2-6-20)14-30-11-12-31(17-30)15-25(23-10-9-22(28)13-24(23)29)32-16-19-3-7-21(27)8-4-19/h1-13,17,25H,14-16H2/q+1
InChIKeyOKEXFBIJQOQKDM-UHFFFAOYSA-N
MW507.27 g/mol
LogP7.40
Rot. Bonds8

About 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium (PubChem CID 129318615) has the molecular formula C25H21Cl4N2O+ and a molecular weight of 507.27 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium
PubChem CID129318615
Molecular FormulaC25H21Cl4N2O+
Molecular Weight507.27 g/mol
Exact Mass505.04
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium
SMILESClc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl4N2O/c26-20-5-1-18(2-6-20)14-30-11-12-31(17-30)15-25(23-10-9-22(28)13-24(23)29)32-16-19-3-7-21(27)8-4-19/h1-13,17,25H,14-16H2/q+1
InChIKeyOKEXFBIJQOQKDM-UHFFFAOYSA-N
XLogP7.40
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.27
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium?
The IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium (CID 129318615) is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium is Clc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium?
The InChIKey is OKEXFBIJQOQKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl4N2O/c26-20-5-1-18(2-6-20)14-30-11-12-31(17-30)15-25(23-10-9-22(28)13-24(23)29)32-16-19-3-7-21(27)8-4-19/h1-13,17,25H,14-16H2/q+1.
What are the key properties of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium?
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium has a molecular weight of 507.27 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium is sourced from PubChem (CID 129318615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).