1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride

C25H19Cl7N2O — CID 88824320

IUPAC1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride
SMILESClc1ccc(C[n+]2ccn(CC(OCc3c(Cl)cccc3Cl)c3ccc(Cl)cc3Cl)c2)c(Cl)c1.[Cl-]
InChIInChI=1S/C25H19Cl6N2O.ClH/c26-17-5-4-16(23(30)10-17)12-32-8-9-33(15-32)13-25(19-7-6-18(27)11-24(19)31)34-14-20-21(28)2-1-3-22(20)29;/h1-11,15,25H,12-14H2;1H/q+1;/p-1
InChIKeySUFKZXJUTLHMEX-UHFFFAOYSA-M
MW611.61 g/mol
LogP5.71
Rot. Bonds8

About 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride

1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride (PubChem CID 88824320) has the molecular formula C25H19Cl7N2O and a molecular weight of 611.61 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride
PubChem CID88824320
Molecular FormulaC25H19Cl7N2O
Molecular Weight611.61 g/mol
Exact Mass607.93
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride
SMILESClc1ccc(C[n+]2ccn(CC(OCc3c(Cl)cccc3Cl)c3ccc(Cl)cc3Cl)c2)c(Cl)c1.[Cl-]
InChIInChI=1S/C25H19Cl6N2O.ClH/c26-17-5-4-16(23(30)10-17)12-32-8-9-33(15-32)13-25(19-7-6-18(27)11-24(19)31)34-14-20-21(28)2-1-3-22(20)29;/h1-11,15,25H,12-14H2;1H/q+1;/p-1
InChIKeySUFKZXJUTLHMEX-UHFFFAOYSA-M
XLogP5.71
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 55.71
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-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride (CID 88824320) is 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride is Clc1ccc(C[n+]2ccn(CC(OCc3c(Cl)cccc3Cl)c3ccc(Cl)cc3Cl)c2)c(Cl)c1.[Cl-].
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride?
The InChIKey is SUFKZXJUTLHMEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19Cl6N2O.ClH/c26-17-5-4-16(23(30)10-17)12-32-8-9-33(15-32)13-25(19-7-6-18(27)11-24(19)31)34-14-20-21(28)2-1-3-22(20)29;/h1-11,15,25H,12-14H2;1H/q+1;/p-1.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride?
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride has a molecular weight of 611.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2,4-dichlorophenyl)methyl]imidazol-3-ium chloride is sourced from PubChem (CID 88824320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).