butylazanium;tetraphenylboranuide

C28H32BN — CID 18401350

IUPACbutylazanium;tetraphenylboranuide
SMILESCCCC[NH3+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C4H11N/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;1-2-3-4-5/h1-20H;2-5H2,1H3/q-1;/p+1
InChIKeyHKJNOWZBUJQYPU-UHFFFAOYSA-O
MW393.38 g/mol
LogP3.09
Rot. Bonds6

About butylazanium;tetraphenylboranuide

butylazanium;tetraphenylboranuide (PubChem CID 18401350) has the molecular formula C28H32BN and a molecular weight of 393.38 g/mol. Its IUPAC name is butylazanium;tetraphenylboranuide.

Molecular Properties

Compound Namebutylazanium;tetraphenylboranuide
PubChem CID18401350
Molecular FormulaC28H32BN
Molecular Weight393.38 g/mol
Exact Mass393.26
IUPAC Namebutylazanium;tetraphenylboranuide
SMILESCCCC[NH3+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C4H11N/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;1-2-3-4-5/h1-20H;2-5H2,1H3/q-1;/p+1
InChIKeyHKJNOWZBUJQYPU-UHFFFAOYSA-O
XLogP3.09
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylazanium;tetraphenylboranuide?
The IUPAC name of butylazanium;tetraphenylboranuide (CID 18401350) is butylazanium;tetraphenylboranuide.
What is the SMILES notation for butylazanium;tetraphenylboranuide?
The canonical SMILES for butylazanium;tetraphenylboranuide is CCCC[NH3+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butylazanium;tetraphenylboranuide?
The InChIKey is HKJNOWZBUJQYPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20B.C4H11N/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;1-2-3-4-5/h1-20H;2-5H2,1H3/q-1;/p+1.
What are the key properties of butylazanium;tetraphenylboranuide?
butylazanium;tetraphenylboranuide has a molecular weight of 393.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;tetraphenylboranuide is sourced from PubChem (CID 18401350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).