[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane

C21H23BN+ — CID 150926262

IUPAC[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane
SMILESCCc1c[n+](-c2ccccc2B(C)c2ccccc2)ccc1C
InChIInChI=1S/C21H23BN/c1-4-18-16-23(15-14-17(18)2)21-13-9-8-12-20(21)22(3)19-10-6-5-7-11-19/h5-16H,4H2,1-3H3/q+1
InChIKeyLFBZDXNUOVYJLC-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.07
Rot. Bonds4

About [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane

[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane (PubChem CID 150926262) has the molecular formula C21H23BN+ and a molecular weight of 300.23 g/mol. Its IUPAC name is [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane.

Molecular Properties

Compound Name[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane
PubChem CID150926262
Molecular FormulaC21H23BN+
Molecular Weight300.23 g/mol
Exact Mass300.19
IUPAC Name[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane
SMILESCCc1c[n+](-c2ccccc2B(C)c2ccccc2)ccc1C
InChIInChI=1S/C21H23BN/c1-4-18-16-23(15-14-17(18)2)21-13-9-8-12-20(21)22(3)19-10-6-5-7-11-19/h5-16H,4H2,1-3H3/q+1
InChIKeyLFBZDXNUOVYJLC-UHFFFAOYSA-N
XLogP3.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane?
The IUPAC name of [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane (CID 150926262) is [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane.
What is the SMILES notation for [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane?
The canonical SMILES for [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane is CCc1c[n+](-c2ccccc2B(C)c2ccccc2)ccc1C.
What is the InChIKey of [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane?
The InChIKey is LFBZDXNUOVYJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN/c1-4-18-16-23(15-14-17(18)2)21-13-9-8-12-20(21)22(3)19-10-6-5-7-11-19/h5-16H,4H2,1-3H3/q+1.
What are the key properties of [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane?
[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane has a molecular weight of 300.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)phenyl]-methyl-phenylborane is sourced from PubChem (CID 150926262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).