acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron

C20H34Br2FeN6O4 — CID 158357929

About acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron

acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron (PubChem CID 158357929) has the molecular formula C20H34Br2FeN6O4 and a molecular weight of 638.18 g/mol. Its IUPAC name is acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron.

Molecular Properties

• Compound Name: acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron
• PubChem CID: 158357929
• Molecular Formula: C20H34Br2FeN6O4
• Molecular Weight: 638.18 g/mol
• Exact Mass: 636.04
• IUPAC Name: acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron
• SMILES: CC(=O)O.Cc1nc(N)c(Br)n1CC(C)(C)C.Cc1nc([N+](=O)[O-])c(Br)n1CC(C)(C)C.[Fe]
• InChI: InChI=1S/C9H14BrN3O2.C9H16BrN3.C2H4O2.Fe/c1-6-11-8(13(14)15)7(10)12(6)5-9(2,3)4;1-6-12-8(11)7(10)13(6)5-9(2,3)4;1-2(3)4;/h5H2,1-4H3;5,11H2,1-4H3;1H3,(H,3,4)
• InChIKey: HALIUYAEFFTRII-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.18
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron?

The IUPAC name of acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron (CID 158357929) is acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron.

What is the SMILES notation for acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron?

The canonical SMILES for acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron is CC(=O)O.Cc1nc(N)c(Br)n1CC(C)(C)C.Cc1nc([N+](=O)[O-])c(Br)n1CC(C)(C)C.[Fe].

What is the InChIKey of acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron?

The InChIKey is HALIUYAEFFTRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2.C9H16BrN3.C2H4O2.Fe/c1-6-11-8(13(14)15)7(10)12(6)5-9(2,3)4;1-6-12-8(11)7(10)13(6)5-9(2,3)4;1-2(3)4;/h5H2,1-4H3;5,11H2,1-4H3;1H3,(H,3,4);.

What are the key properties of acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron?

acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron has a molecular weight of 638.18 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-bromo-1-(2,2-dimethylpropyl)-2-methylimidazol-4-amine;5-bromo-1-(2,2-dimethylpropyl)-2-methyl-4-nitroimidazole;iron is sourced from PubChem (CID 158357929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).