tributyl(octadecyl)phosphanium bromide

C30H64BrP — CID 22169156

IUPACtributyl(octadecyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C30H64P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-31(27-10-6-2,28-11-7-3)29-12-8-4;/h5-30H2,1-4H3;1H/q+1;/p-1
InChIKeySQJHGFAFGULDEC-UHFFFAOYSA-M
MW535.72 g/mol
LogP8.67
Rot. Bonds26

About tributyl(octadecyl)phosphanium bromide

tributyl(octadecyl)phosphanium bromide (PubChem CID 22169156) has the molecular formula C30H64BrP and a molecular weight of 535.72 g/mol. Its IUPAC name is tributyl(octadecyl)phosphanium bromide.

Molecular Properties

Compound Nametributyl(octadecyl)phosphanium bromide
PubChem CID22169156
Molecular FormulaC30H64BrP
Molecular Weight535.72 g/mol
Exact Mass534.39
IUPAC Nametributyl(octadecyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C30H64P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-31(27-10-6-2,28-11-7-3)29-12-8-4;/h5-30H2,1-4H3;1H/q+1;/p-1
InChIKeySQJHGFAFGULDEC-UHFFFAOYSA-M
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 58.67
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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Frequently Asked Questions

What is the IUPAC name of tributyl(octadecyl)phosphanium bromide?
The IUPAC name of tributyl(octadecyl)phosphanium bromide (CID 22169156) is tributyl(octadecyl)phosphanium bromide.
What is the SMILES notation for tributyl(octadecyl)phosphanium bromide?
The canonical SMILES for tributyl(octadecyl)phosphanium bromide is CCCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].
What is the InChIKey of tributyl(octadecyl)phosphanium bromide?
The InChIKey is SQJHGFAFGULDEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H64P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-31(27-10-6-2,28-11-7-3)29-12-8-4;/h5-30H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl(octadecyl)phosphanium bromide?
tributyl(octadecyl)phosphanium bromide has a molecular weight of 535.72 g/mol, XLogP of 8.67, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(octadecyl)phosphanium bromide is sourced from PubChem (CID 22169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).