trihexadecyl(methyl)phosphanium

C49H102P+ — CID 22750516

IUPACtrihexadecyl(methyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H102P/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-49H2,1-4H3/q+1
InChIKeyCYVPULQKQCKUTM-UHFFFAOYSA-N
MW722.33 g/mol
LogP19.08
Rot. Bonds45

About trihexadecyl(methyl)phosphanium

trihexadecyl(methyl)phosphanium (PubChem CID 22750516) has the molecular formula C49H102P+ and a molecular weight of 722.33 g/mol. Its IUPAC name is trihexadecyl(methyl)phosphanium.

Molecular Properties

Compound Nametrihexadecyl(methyl)phosphanium
PubChem CID22750516
Molecular FormulaC49H102P+
Molecular Weight722.33 g/mol
Exact Mass721.77
IUPAC Nametrihexadecyl(methyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H102P/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-49H2,1-4H3/q+1
InChIKeyCYVPULQKQCKUTM-UHFFFAOYSA-N
XLogP19.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.33
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

triheptyl(methyl)phosphanium
CID 87447401
methyl(trioctyl)phosphanium;phosphane;hydrobromide
CID 174695100
dodecyl-diethyl-methylphosphanium bromide
CID 162058265
tributyl(methyl)phosphanium
CID 2760115
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
decyl-dimethyl-nonylphosphanium
CID 87732648
tributyl(methyl)phosphanium iodide
CID 2760114
tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium
CID 175008911
acetic acid;methyl(trioctyl)phosphanium;phosphane
CID 174424389
trimethyl(tritriacontyl)phosphanium
CID 118223234
trimethyl(tritetracontyl)phosphanium
CID 157055900
ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
CID 90317907

Frequently Asked Questions

What is the IUPAC name of trihexadecyl(methyl)phosphanium?
The IUPAC name of trihexadecyl(methyl)phosphanium (CID 22750516) is trihexadecyl(methyl)phosphanium.
What is the SMILES notation for trihexadecyl(methyl)phosphanium?
The canonical SMILES for trihexadecyl(methyl)phosphanium is CCCCCCCCCCCCCCCC[P+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of trihexadecyl(methyl)phosphanium?
The InChIKey is CYVPULQKQCKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H102P/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-49H2,1-4H3/q+1.
What are the key properties of trihexadecyl(methyl)phosphanium?
trihexadecyl(methyl)phosphanium has a molecular weight of 722.33 g/mol, XLogP of 19.08, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexadecyl(methyl)phosphanium is sourced from PubChem (CID 22750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).