2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium

C₂₀H₃₄Br₂N₄+2 — CID 90765057

About 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium

2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium (PubChem CID 90765057) has the molecular formula C₂₀H₃₄Br₂N₄+2 and a molecular weight of 490.33 g/mol. Its IUPAC name is 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium.

Molecular Properties

• Compound Name: 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
• PubChem CID: 90765057
• Molecular Formula: C₂₀H₃₄Br₂N₄+2
• Molecular Weight: 490.33 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
• SMILES: C[n+]1cc[nH]c1C(Br)CCCCCCCCCCC(Br)c1[nH]cc[n+]1C
• InChI: InChI=1S/C20H32Br2N4/c1-25-15-13-23-19(25)17(21)11-9-7-5-3-4-6-8-10-12-18(22)20-24-14-16-26(20)2/h13-18H,3-12H2,1-2H3/p+2
• InChIKey: UKGRANXISKMMOL-UHFFFAOYSA-P
• XLogP: 5.47
• TPSA: 39.34 Ų
• H-Bond Donors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.33
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?

The IUPAC name of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium (CID 90765057) is 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium.

What is the SMILES notation for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?

The canonical SMILES for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium is C[n+]1cc[nH]c1C(Br)CCCCCCCCCCC(Br)c1[nH]cc[n+]1C.

What is the InChIKey of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?

The InChIKey is UKGRANXISKMMOL-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32Br2N4/c1-25-15-13-23-19(25)17(21)11-9-7-5-3-4-6-8-10-12-18(22)20-24-14-16-26(20)2/h13-18H,3-12H2,1-2H3/p+2.

What are the key properties of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?

2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium has a molecular weight of 490.33 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 90765057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90765057 — identifiers, structure, computed properties (public domain)

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