14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide

C41H52BrO3P — CID 155549547

IUPAC14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C.[Br-]
InChIInChI=1S/C41H52O3P.BrH/c1-35-34-36(30-31-40(35)41(42)43-2)44-32-22-11-9-7-5-3-4-6-8-10-12-23-33-45(37-24-16-13-17-25-37,38-26-18-14-19-27-38)39-28-20-15-21-29-39;/h13-21,24-31,34H,3-12,22-23,32-33H2,1-2H3;1H/q+1;/p-1
InChIKeySYOFIXZURACIPU-UHFFFAOYSA-M
MW703.74 g/mol
LogP6.84
Rot. Bonds20

About 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide

14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide (PubChem CID 155549547) has the molecular formula C41H52BrO3P and a molecular weight of 703.74 g/mol. Its IUPAC name is 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide
PubChem CID155549547
Molecular FormulaC41H52BrO3P
Molecular Weight703.74 g/mol
Exact Mass702.28
IUPAC Name14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C.[Br-]
InChIInChI=1S/C41H52O3P.BrH/c1-35-34-36(30-31-40(35)41(42)43-2)44-32-22-11-9-7-5-3-4-6-8-10-12-23-33-45(37-24-16-13-17-25-37,38-26-18-14-19-27-38)39-28-20-15-21-29-39;/h13-21,24-31,34H,3-12,22-23,32-33H2,1-2H3;1H/q+1;/p-1
InChIKeySYOFIXZURACIPU-UHFFFAOYSA-M
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.84
H-Bond Donors ≤ 50
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 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The IUPAC name of 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide (CID 155549547) is 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide.
What is the SMILES notation for 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The canonical SMILES for 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide is COC(=O)c1ccc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C.[Br-].
What is the InChIKey of 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The InChIKey is SYOFIXZURACIPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H52O3P.BrH/c1-35-34-36(30-31-40(35)41(42)43-2)44-32-22-11-9-7-5-3-4-6-8-10-12-23-33-45(37-24-16-13-17-25-37,38-26-18-14-19-27-38)39-28-20-15-21-29-39;/h13-21,24-31,34H,3-12,22-23,32-33H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide has a molecular weight of 703.74 g/mol, XLogP of 6.84, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methoxycarbonyl-3-methylphenoxy)tetradecyl-triphenylphosphanium bromide is sourced from PubChem (CID 155549547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).