2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide

C29H28BrCl4N3O2 — CID 21442981

IUPAC2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide
SMILESCc1cccc(NC(=O)C(C)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)c1C.[Br-]
InChIInChI=1S/C29H27Cl4N3O2.BrH/c1-18-5-4-6-27(19(18)2)34-29(37)20(3)36-12-11-35(17-36)15-28(24-10-9-23(31)14-26(24)33)38-16-21-7-8-22(30)13-25(21)32;/h4-14,17,20,28H,15-16H2,1-3H3;1H
InChIKeyUPQXVQOHPTVSBX-UHFFFAOYSA-N
MW672.28 g/mol
LogP5.17
Rot. Bonds9

About 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide (PubChem CID 21442981) has the molecular formula C29H28BrCl4N3O2 and a molecular weight of 672.28 g/mol. Its IUPAC name is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide.

Molecular Properties

Compound Name2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide
PubChem CID21442981
Molecular FormulaC29H28BrCl4N3O2
Molecular Weight672.28 g/mol
Exact Mass669.01
IUPAC Name2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide
SMILESCc1cccc(NC(=O)C(C)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)c1C.[Br-]
InChIInChI=1S/C29H27Cl4N3O2.BrH/c1-18-5-4-6-27(19(18)2)34-29(37)20(3)36-12-11-35(17-36)15-28(24-10-9-23(31)14-26(24)33)38-16-21-7-8-22(30)13-25(21)32;/h4-14,17,20,28H,15-16H2,1-3H3;1H
InChIKeyUPQXVQOHPTVSBX-UHFFFAOYSA-N
XLogP5.17
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide?
The IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide (CID 21442981) is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide.
What is the SMILES notation for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide?
The canonical SMILES for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide is Cc1cccc(NC(=O)C(C)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)c1C.[Br-].
What is the InChIKey of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide?
The InChIKey is UPQXVQOHPTVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl4N3O2.BrH/c1-18-5-4-6-27(19(18)2)34-29(37)20(3)36-12-11-35(17-36)15-28(24-10-9-23(31)14-26(24)33)38-16-21-7-8-22(30)13-25(21)32;/h4-14,17,20,28H,15-16H2,1-3H3;1H.
What are the key properties of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide?
2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide has a molecular weight of 672.28 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl]-N-(2,3-dimethylphenyl)propanamide bromide is sourced from PubChem (CID 21442981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).