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

C25H21Cl5N2O — CID 129318614

IUPAC1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride
SMILESClc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIInChI=1S/C25H21Cl4N2O.ClH/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;1H/q+1;/p-1
InChIKeyATUHLWDQURJFAF-UHFFFAOYSA-M
MW542.72 g/mol
LogP4.40
Rot. Bonds8

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

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride (PubChem CID 129318614) has the molecular formula C25H21Cl5N2O and a molecular weight of 542.72 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride
PubChem CID129318614
Molecular FormulaC25H21Cl5N2O
Molecular Weight542.72 g/mol
Exact Mass540.01
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride
SMILESClc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIInChI=1S/C25H21Cl4N2O.ClH/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;1H/q+1;/p-1
InChIKeyATUHLWDQURJFAF-UHFFFAOYSA-M
XLogP4.40
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.40
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 chloride?
The IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride (CID 129318614) is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride is Clc1ccc(COC(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)c2ccc(Cl)cc2Cl)cc1.[Cl-].
What is the InChIKey of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride?
The InChIKey is ATUHLWDQURJFAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21Cl4N2O.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride?
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium chloride has a molecular weight of 542.72 g/mol, XLogP of 4.40, 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 chloride is sourced from PubChem (CID 129318614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).