2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

C20H19BF24N2O4 — CID 134716557

About 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (PubChem CID 134716557) has the molecular formula C20H19BF24N2O4 and a molecular weight of 818.15 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.

Molecular Properties

• Compound Name: 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
• PubChem CID: 134716557
• Molecular Formula: C20H19BF24N2O4
• Molecular Weight: 818.15 g/mol
• Exact Mass: 818.11
• IUPAC Name: 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
• SMILES: CCCCc1[nH]cc[n+]1C.FC(C(F)(F)F)C(F)(F)O[B-](OC(F)(F)C(F)C(F)(F)F)(OC(F)(F)C(F)C(F)(F)F)OC(F)(F)C(F)C(F)(F)F
• InChI: InChI=1S/C12H4BF24O4.C8H14N2/c14-1(5(18,19)20)9(30,31)38-13(39-10(32,33)2(15)6(21,22)23,40-11(34,35)3(16)7(24,25)26)41-12(36,37)4(17)8(27,28)29;1-3-4-5-8-9-6-7-10(8)2/h1-4H;6-7H,3-5H2,1-2H3/q-1;/p+1
• InChIKey: JZEIJBHXVFTORF-UHFFFAOYSA-O
• XLogP: 8.64
• TPSA: 56.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.15
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?

The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (CID 134716557) is 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.

What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?

The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is CCCCc1[nH]cc[n+]1C.FC(C(F)(F)F)C(F)(F)O[B-](OC(F)(F)C(F)C(F)(F)F)(OC(F)(F)C(F)C(F)(F)F)OC(F)(F)C(F)C(F)(F)F.

What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?

The InChIKey is JZEIJBHXVFTORF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H4BF24O4.C8H14N2/c14-1(5(18,19)20)9(30,31)38-13(39-10(32,33)2(15)6(21,22)23,40-11(34,35)3(16)7(24,25)26)41-12(36,37)4(17)8(27,28)29;1-3-4-5-8-9-6-7-10(8)2/h1-4H;6-7H,3-5H2,1-2H3/q-1;/p+1.

What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?

2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide has a molecular weight of 818.15 g/mol, XLogP of 8.64, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is sourced from PubChem (CID 134716557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).