1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide

C32H35BN2 — CID 25142186

IUPAC1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide
SMILESCCCCn1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C8H15N2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-4-5-10-7-6-9(2)8-10/h1-20H;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyCJRQLDQAQACGCW-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.18
Rot. Bonds7

About 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide

1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide (PubChem CID 25142186) has the molecular formula C32H35BN2 and a molecular weight of 458.46 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide
PubChem CID25142186
Molecular FormulaC32H35BN2
Molecular Weight458.46 g/mol
Exact Mass458.29
IUPAC Name1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide
SMILESCCCCn1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C8H15N2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-4-5-10-7-6-9(2)8-10/h1-20H;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyCJRQLDQAQACGCW-UHFFFAOYSA-N
XLogP4.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide (CID 25142186) is 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide is CCCCn1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide?
The InChIKey is CJRQLDQAQACGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C8H15N2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-4-5-10-7-6-9(2)8-10/h1-20H;6-8H,3-5H2,1-2H3/q-1;+1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide?
1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide has a molecular weight of 458.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;tetraphenylboranuide is sourced from PubChem (CID 25142186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).