bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

C68H89BN2O7 — CID 139777897

About bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane

bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777897) has the molecular formula C68H89BN2O7 and a molecular weight of 1057.28 g/mol. Its IUPAC name is bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

• Compound Name: bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
• PubChem CID: 139777897
• Molecular Formula: C68H89BN2O7
• Molecular Weight: 1057.28 g/mol
• Exact Mass: 1056.68
• IUPAC Name: bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
• SMILES: CCCCCCCCCCc1ccc(Oc2cccc[n+]2OCC)cc1.CCCCCCCCCCc1ccc(Oc2cccc[n+]2OCC)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/2C23H34NO2.C22H21BO3/c2*1-3-5-6-7-8-9-10-11-14-21-16-18-22(19-17-21)26-23-15-12-13-20-24(23)25-4-2;24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h2*12-13,15-20H,3-11,14H2,1-2H3;1-9,11-16H,10,17-18H2/q2*+1;-2
• InChIKey: HRDYLCDOMZMFJH-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 100.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.28
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?

The IUPAC name of bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777897) is bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane.

What is the SMILES notation for bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?

The canonical SMILES for bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is CCCCCCCCCCc1ccc(Oc2cccc[n+]2OCC)cc1.CCCCCCCCCCc1ccc(Oc2cccc[n+]2OCC)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?

The InChIKey is HRDYLCDOMZMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H34NO2.C22H21BO3/c2*1-3-5-6-7-8-9-10-11-14-21-16-18-22(19-17-21)26-23-15-12-13-20-24(23)25-4-2;24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h2*12-13,15-20H,3-11,14H2,1-2H3;1-9,11-16H,10,17-18H2/q2*+1;-2.

What are the key properties of bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane?

bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 1057.28 g/mol, XLogP of 14.32, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-decylphenoxy)-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).