1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride

C26H25Cl5N2O — CID 23624134

IUPAC1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride
SMILESClc1ccc(COC(C[NH+]2C=CN(CCc3ccccc3)C2)c2ccc(Cl)cc2Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C26H24Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,26H,10-11,16-18H2;1H
InChIKeyWVPBUFAVASWAGL-UHFFFAOYSA-N
MW558.76 g/mol
LogP3.43
Rot. Bonds9

About 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride (PubChem CID 23624134) has the molecular formula C26H25Cl5N2O and a molecular weight of 558.76 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride
PubChem CID23624134
Molecular FormulaC26H25Cl5N2O
Molecular Weight558.76 g/mol
Exact Mass556.04
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride
SMILESClc1ccc(COC(C[NH+]2C=CN(CCc3ccccc3)C2)c2ccc(Cl)cc2Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C26H24Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,26H,10-11,16-18H2;1H
InChIKeyWVPBUFAVASWAGL-UHFFFAOYSA-N
XLogP3.43
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride (CID 23624134) is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride is Clc1ccc(COC(C[NH+]2C=CN(CCc3ccccc3)C2)c2ccc(Cl)cc2Cl)c(Cl)c1.[Cl-].
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is WVPBUFAVASWAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,26H,10-11,16-18H2;1H.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride?
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 558.76 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 23624134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).