tributyl(2-hexadecylicosyl)phosphanium bromide

C48H100BrP — CID 11285775

IUPACtributyl(2-hexadecylicosyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[P+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C48H100P.BrH/c1-6-11-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-48(47-49(44-13-8-3,45-14-9-4)46-15-10-5)42-40-38-36-34-32-30-27-25-23-21-19-17-12-7-2;/h48H,6-47H2,1-5H3;1H/q+1;/p-1
InChIKeyZDDHJCDXMNRBBG-UHFFFAOYSA-M
MW788.21 g/mol
LogP15.55
Rot. Bonds43

About tributyl(2-hexadecylicosyl)phosphanium bromide

tributyl(2-hexadecylicosyl)phosphanium bromide (PubChem CID 11285775) has the molecular formula C48H100BrP and a molecular weight of 788.21 g/mol. Its IUPAC name is tributyl(2-hexadecylicosyl)phosphanium bromide.

Molecular Properties

Compound Nametributyl(2-hexadecylicosyl)phosphanium bromide
PubChem CID11285775
Molecular FormulaC48H100BrP
Molecular Weight788.21 g/mol
Exact Mass786.67
IUPAC Nametributyl(2-hexadecylicosyl)phosphanium bromide
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[P+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C48H100P.BrH/c1-6-11-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-48(47-49(44-13-8-3,45-14-9-4)46-15-10-5)42-40-38-36-34-32-30-27-25-23-21-19-17-12-7-2;/h48H,6-47H2,1-5H3;1H/q+1;/p-1
InChIKeyZDDHJCDXMNRBBG-UHFFFAOYSA-M
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.21
LogP ≤ 515.55
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

tributyl(2-ethylhexyl)phosphanium
CID 20519085
5,7-dibutyltridecane
CID 14297331
8-butyl-10-pentylheptadecane
CID 91542009
tris(2-ethylhexyl)-hexylphosphanium
CID 171726579
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
6-butylhenicosane
CID 91802566
16-butylhentriacontane
CID 91509035
5,7-dibutylundecane;nonane
CID 159714693
tributyl(pentadecyl)phosphanium bromide
CID 86639781
9-heptyl-11-octylnonadecane
CID 91326024
11,13-didecyltricosane
CID 91473894

Frequently Asked Questions

What is the IUPAC name of tributyl(2-hexadecylicosyl)phosphanium bromide?
The IUPAC name of tributyl(2-hexadecylicosyl)phosphanium bromide (CID 11285775) is tributyl(2-hexadecylicosyl)phosphanium bromide.
What is the SMILES notation for tributyl(2-hexadecylicosyl)phosphanium bromide?
The canonical SMILES for tributyl(2-hexadecylicosyl)phosphanium bromide is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[P+](CCCC)(CCCC)CCCC.[Br-].
What is the InChIKey of tributyl(2-hexadecylicosyl)phosphanium bromide?
The InChIKey is ZDDHJCDXMNRBBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H100P.BrH/c1-6-11-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-48(47-49(44-13-8-3,45-14-9-4)46-15-10-5)42-40-38-36-34-32-30-27-25-23-21-19-17-12-7-2;/h48H,6-47H2,1-5H3;1H/q+1;/p-1.
What are the key properties of tributyl(2-hexadecylicosyl)phosphanium bromide?
tributyl(2-hexadecylicosyl)phosphanium bromide has a molecular weight of 788.21 g/mol, XLogP of 15.55, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(2-hexadecylicosyl)phosphanium bromide is sourced from PubChem (CID 11285775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).