bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium

C36H55BNO3+ — CID 67597402

IUPACbis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
SMILESCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C
InChIInChI=1S/C32H43BO3.C4H12N/c1-5-6-7-8-9-10-11-32(28-16-22-31(36-4)23-17-28)33(24-26-12-18-29(34-2)19-13-26)25-27-14-20-30(35-3)21-15-27;1-5(2,3)4/h12-23,32H,5-11,24-25H2,1-4H3;1-4H3/q;+1
InChIKeyLBKPNCRKADXSST-UHFFFAOYSA-N
MW560.65 g/mol
LogP8.47
Rot. Bonds16

About bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium (PubChem CID 67597402) has the molecular formula C36H55BNO3+ and a molecular weight of 560.65 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
PubChem CID67597402
Molecular FormulaC36H55BNO3+
Molecular Weight560.65 g/mol
Exact Mass560.43
IUPAC Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
SMILESCCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C
InChIInChI=1S/C32H43BO3.C4H12N/c1-5-6-7-8-9-10-11-32(28-16-22-31(36-4)23-17-28)33(24-26-12-18-29(34-2)19-13-26)25-27-14-20-30(35-3)21-15-27;1-5(2,3)4/h12-23,32H,5-11,24-25H2,1-4H3;1-4H3/q;+1
InChIKeyLBKPNCRKADXSST-UHFFFAOYSA-N
XLogP8.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
CID 159311622
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
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bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
CID 159032138
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
CID 159011377
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CID 10520209
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CID 168813672
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
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CID 114753869

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium?
The IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium (CID 67597402) is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium?
The canonical SMILES for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium is CCCCCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C.
What is the InChIKey of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium?
The InChIKey is LBKPNCRKADXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BO3.C4H12N/c1-5-6-7-8-9-10-11-32(28-16-22-31(36-4)23-17-28)33(24-26-12-18-29(34-2)19-13-26)25-27-14-20-30(35-3)21-15-27;1-5(2,3)4/h12-23,32H,5-11,24-25H2,1-4H3;1-4H3/q;+1.
What are the key properties of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium?
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium has a molecular weight of 560.65 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium is sourced from PubChem (CID 67597402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).