dopentacontyl(trimethyl)phosphanium bromide

C55H114BrP — CID 118223258

IUPACdopentacontyl(trimethyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[P+](C)(C)C.[Br-]
InChIInChI=1S/C55H114P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1
InChIKeyRKNUZWXXGMATLW-UHFFFAOYSA-M
MW886.39 g/mol
LogP18.42
Rot. Bonds51

About dopentacontyl(trimethyl)phosphanium bromide

dopentacontyl(trimethyl)phosphanium bromide (PubChem CID 118223258) has the molecular formula C55H114BrP and a molecular weight of 886.39 g/mol. Its IUPAC name is dopentacontyl(trimethyl)phosphanium bromide.

Molecular Properties

Compound Namedopentacontyl(trimethyl)phosphanium bromide
PubChem CID118223258
Molecular FormulaC55H114BrP
Molecular Weight886.39 g/mol
Exact Mass884.78
IUPAC Namedopentacontyl(trimethyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[P+](C)(C)C.[Br-]
InChIInChI=1S/C55H114P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1
InChIKeyRKNUZWXXGMATLW-UHFFFAOYSA-M
XLogP18.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.39
LogP ≤ 518.42
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

heptatriacontyl(trimethyl)phosphanium;hexatriacontyl(trimethyl)phosphanium;dibromide
CID 158251637
hexyl(trimethyl)phosphanium bromide
CID 87777909
trimethyl(tritriacontyl)phosphanium
CID 118223234
trimethyl(tritetracontyl)phosphanium
CID 157055900
henicosyl(trimethyl)phosphanium chloride
CID 118223391
hexacosyl(trimethyl)phosphanium chloride
CID 118223241
cyanamide;trimethyl(octyl)phosphanium
CID 87573111
decyl-dimethyl-nonylphosphanium
CID 87732648
dodecyl-diethyl-methylphosphanium bromide
CID 162058265
hydrogen sulfite;trimethyl(octyl)phosphanium
CID 173242970
trihexadecyl(methyl)phosphanium
CID 22750516
triheptyl(methyl)phosphanium
CID 87447401

Frequently Asked Questions

What is the IUPAC name of dopentacontyl(trimethyl)phosphanium bromide?
The IUPAC name of dopentacontyl(trimethyl)phosphanium bromide (CID 118223258) is dopentacontyl(trimethyl)phosphanium bromide.
What is the SMILES notation for dopentacontyl(trimethyl)phosphanium bromide?
The canonical SMILES for dopentacontyl(trimethyl)phosphanium bromide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[P+](C)(C)C.[Br-].
What is the InChIKey of dopentacontyl(trimethyl)phosphanium bromide?
The InChIKey is RKNUZWXXGMATLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H114P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dopentacontyl(trimethyl)phosphanium bromide?
dopentacontyl(trimethyl)phosphanium bromide has a molecular weight of 886.39 g/mol, XLogP of 18.42, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dopentacontyl(trimethyl)phosphanium bromide is sourced from PubChem (CID 118223258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).