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

C42H54O4P+ — CID 155565859

IUPAC14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
SMILESCCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C42H53O4P/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/p+1
InChIKeyTULIFUOFLHQZMT-UHFFFAOYSA-O
MW653.86 g/mol
LogP9.93
Rot. Bonds21

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

14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium (PubChem CID 155565859) has the molecular formula C42H54O4P+ and a molecular weight of 653.86 g/mol. Its IUPAC name is 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium.

Molecular Properties

Compound Name14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
PubChem CID155565859
Molecular FormulaC42H54O4P+
Molecular Weight653.86 g/mol
Exact Mass653.38
IUPAC Name14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
SMILESCCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C42H53O4P/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/p+1
InChIKeyTULIFUOFLHQZMT-UHFFFAOYSA-O
XLogP9.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 59.93
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 bromide
CID 155565858
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
CID 155013002
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 171355772
18-(carbamoylamino)oxyoctadecyl-triphenylphosphanium
CID 171409767

Frequently Asked Questions

What is the IUPAC name of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium?
The IUPAC name of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium (CID 155565859) is 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium.
What is the SMILES notation for 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium?
The canonical SMILES for 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium is CCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.
What is the InChIKey of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium?
The InChIKey is TULIFUOFLHQZMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H53O4P/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/p+1.
What are the key properties of 14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium?
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium has a molecular weight of 653.86 g/mol, XLogP of 9.93, 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 is sourced from PubChem (CID 155565859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).