14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide

C42H54BrO4P — CID 155565858

IUPAC14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
SMILESCCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIInChI=1S/C42H53O4P.BrH/c1-3-45-42(44)41-35(2)33-36(34-40(41)43)46-31-23-12-10-8-6-4-5-7-9-11-13-24-32-47(37-25-17-14-18-26-37,38-27-19-15-20-28-38)39-29-21-16-22-30-39;/h14-22,25-30,33-34H,3-13,23-24,31-32H2,1-2H3;1H
InChIKeyQBPXHYXAIDZIEV-UHFFFAOYSA-N
MW733.77 g/mol
LogP6.94
Rot. Bonds21

About 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide

14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide (PubChem CID 155565858) has the molecular formula C42H54BrO4P and a molecular weight of 733.77 g/mol. Its IUPAC name is 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
PubChem CID155565858
Molecular FormulaC42H54BrO4P
Molecular Weight733.77 g/mol
Exact Mass732.29
IUPAC Name14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
SMILESCCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIInChI=1S/C42H53O4P.BrH/c1-3-45-42(44)41-35(2)33-36(34-40(41)43)46-31-23-12-10-8-6-4-5-7-9-11-13-24-32-47(37-25-17-14-18-26-37,38-27-19-15-20-28-38)39-29-21-16-22-30-39;/h14-22,25-30,33-34H,3-13,23-24,31-32H2,1-2H3;1H
InChIKeyQBPXHYXAIDZIEV-UHFFFAOYSA-N
XLogP6.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.77
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
CID 155565859
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
CID 155013002
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590

Frequently Asked Questions

What is the IUPAC name of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The IUPAC name of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide (CID 155565858) is 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide.
What is the SMILES notation for 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The canonical SMILES for 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide is CCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-].
What is the InChIKey of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
The InChIKey is QBPXHYXAIDZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53O4P.BrH/c1-3-45-42(44)41-35(2)33-36(34-40(41)43)46-31-23-12-10-8-6-4-5-7-9-11-13-24-32-47(37-25-17-14-18-26-37,38-27-19-15-20-28-38)39-29-21-16-22-30-39;/h14-22,25-30,33-34H,3-13,23-24,31-32H2,1-2H3;1H.
What are the key properties of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide?
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide has a molecular weight of 733.77 g/mol, XLogP of 6.94, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide is sourced from PubChem (CID 155565858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).