[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide

C40H51BrNO2P — CID 155520486

IUPAC[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide
SMILESCc1cc(O)ccc1C(=O)CCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C40H50NO2P.BrH/c1-34-33-35(42)29-30-38(34)39(43)27-19-11-9-7-5-3-2-4-6-8-10-12-22-32-44(36-23-15-13-16-24-36,37-25-17-14-18-26-37)40-28-20-21-31-41-40;/h13-18,20-21,23-26,28-31,33H,2-12,19,22,27,32H2,1H3;1H
InChIKeyBDTQVZSEEZIOQT-UHFFFAOYSA-N
MW688.73 g/mol
LogP6.74
Rot. Bonds20

About [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide

[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide (PubChem CID 155520486) has the molecular formula C40H51BrNO2P and a molecular weight of 688.73 g/mol. Its IUPAC name is [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide.

Molecular Properties

Compound Name[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide
PubChem CID155520486
Molecular FormulaC40H51BrNO2P
Molecular Weight688.73 g/mol
Exact Mass687.28
IUPAC Name[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide
SMILESCc1cc(O)ccc1C(=O)CCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C40H50NO2P.BrH/c1-34-33-35(42)29-30-38(34)39(43)27-19-11-9-7-5-3-2-4-6-8-10-12-22-32-44(36-23-15-13-16-24-36,37-25-17-14-18-26-37)40-28-20-21-31-41-40;/h13-18,20-21,23-26,28-31,33H,2-12,19,22,27,32H2,1H3;1H
InChIKeyBDTQVZSEEZIOQT-UHFFFAOYSA-N
XLogP6.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide?
The IUPAC name of [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide (CID 155520486) is [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide.
What is the SMILES notation for [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide?
The canonical SMILES for [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide is Cc1cc(O)ccc1C(=O)CCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccn1.[Br-].
What is the InChIKey of [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide?
The InChIKey is BDTQVZSEEZIOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50NO2P.BrH/c1-34-33-35(42)29-30-38(34)39(43)27-19-11-9-7-5-3-2-4-6-8-10-12-22-32-44(36-23-15-13-16-24-36,37-25-17-14-18-26-37)40-28-20-21-31-41-40;/h13-18,20-21,23-26,28-31,33H,2-12,19,22,27,32H2,1H3;1H.
What are the key properties of [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide?
[16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide has a molecular weight of 688.73 g/mol, XLogP of 6.74, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [16-(4-hydroxy-2-methylphenyl)-16-oxohexadecyl]-diphenyl-pyridin-2-ylphosphanium bromide is sourced from PubChem (CID 155520486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).