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

C29H28BrCl4N3O4 — CID 88823855

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

1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide (PubChem CID 88823855) has the molecular formula C29H28BrCl4N3O4 and a molecular weight of 704.28 g/mol. Its IUPAC name is 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide.

Molecular Properties

• Compound Name: 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide
• PubChem CID: 88823855
• Molecular Formula: C29H28BrCl4N3O4
• Molecular Weight: 704.28 g/mol
• Exact Mass: 701.00
• IUPAC Name: 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide
• SMILES: CCCCOc1cc([N+](=O)[O-])ccc1C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
• InChI: InChI=1S/C29H28Cl4N3O4.BrH/c1-2-3-12-39-28-15-24(36(37)38)8-5-20(28)16-34-10-11-35(19-34)17-29(25-9-7-23(31)14-27(25)33)40-18-21-4-6-22(30)13-26(21)32;/h4-11,13-15,19,29H,2-3,12,16-18H2,1H3;1H/q+1;/p-1
• InChIKey: JHANLGHQYRZILJ-UHFFFAOYSA-M
• XLogP: 5.49
• TPSA: 70.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.28
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide?

The IUPAC name of 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide (CID 88823855) is 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide.

What is the SMILES notation for 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide?

The canonical SMILES for 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide is CCCCOc1cc([N+](=O)[O-])ccc1C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-].

What is the InChIKey of 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide?

The InChIKey is JHANLGHQYRZILJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28Cl4N3O4.BrH/c1-2-3-12-39-28-15-24(36(37)38)8-5-20(28)16-34-10-11-35(19-34)17-29(25-9-7-23(31)14-27(25)33)40-18-21-4-6-22(30)13-26(21)32;/h4-11,13-15,19,29H,2-3,12,16-18H2,1H3;1H/q+1;/p-1.

What are the key properties of 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide?

1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide has a molecular weight of 704.28 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium bromide is sourced from PubChem (CID 88823855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).