tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium

C47H106P3+3 — CID 175008911

IUPACtributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CC)(CC)CC.CCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](C)(CCCC)CCCC
InChIInChI=1S/C20H44P.C14H32P.C13H30P/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-20H2,1-4H3;5-14H2,1-4H3;5-13H2,1-4H3/q3*+1
InChIKeyGPGOPZHGBXJMQP-UHFFFAOYSA-N
MW764.29 g/mol
LogP18.22
Rot. Bonds35

About tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium

tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium (PubChem CID 175008911) has the molecular formula C47H106P3+3 and a molecular weight of 764.29 g/mol. Its IUPAC name is tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium.

Molecular Properties

Compound Nametributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium
PubChem CID175008911
Molecular FormulaC47H106P3+3
Molecular Weight764.29 g/mol
Exact Mass763.75
IUPAC Nametributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CC)(CC)CC.CCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](C)(CCCC)CCCC
InChIInChI=1S/C20H44P.C14H32P.C13H30P/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-20H2,1-4H3;5-14H2,1-4H3;5-13H2,1-4H3/q3*+1
InChIKeyGPGOPZHGBXJMQP-UHFFFAOYSA-N
XLogP18.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.29
LogP ≤ 518.22
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

triethyl(octyl)phosphanium
CID 18769208
butyl-diethyl-hexylphosphanium
CID 87509146
butyl-ethyl-dioctylphosphanium
CID 87508514
tributyl(tridecyl)phosphanium
CID 87194469
tributyl(icosyl)phosphanium
CID 23086982
trihexadecyl(methyl)phosphanium
CID 22750516
triheptyl(methyl)phosphanium
CID 87447401
butyl(triheptyl)phosphanium
CID 87777247
dibutyl(didecyl)phosphanium chloride
CID 87777295
azane;tributyl(hexadecyl)phosphanium
CID 172712894
tributyl(tetradecyl)phosphanium;hydrochloride
CID 174356209
tributyl(pentadecyl)phosphanium bromide
CID 86639781

Frequently Asked Questions

What is the IUPAC name of tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium?
The IUPAC name of tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium (CID 175008911) is tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium.
What is the SMILES notation for tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium?
The canonical SMILES for tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium is CCCCCCCC[P+](CC)(CC)CC.CCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](C)(CCCC)CCCC.
What is the InChIKey of tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium?
The InChIKey is GPGOPZHGBXJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44P.C14H32P.C13H30P/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-20H2,1-4H3;5-14H2,1-4H3;5-13H2,1-4H3/q3*+1.
What are the key properties of tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium?
tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium has a molecular weight of 764.29 g/mol, XLogP of 18.22, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(methyl)phosphanium;tributyl(octyl)phosphanium;triethyl(octyl)phosphanium is sourced from PubChem (CID 175008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).