trioctyl(undecyl)phosphanium iodide

C35H74IP — CID 87776861

IUPACtrioctyl(undecyl)phosphanium iodide
SMILESCCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C35H74P.HI/c1-5-9-13-17-21-22-23-27-31-35-36(32-28-24-18-14-10-6-2,33-29-25-19-15-11-7-3)34-30-26-20-16-12-8-4;/h5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyKOVNDRKBFOLYIQ-UHFFFAOYSA-M
MW652.86 g/mol
LogP10.62
Rot. Bonds31

About trioctyl(undecyl)phosphanium iodide

trioctyl(undecyl)phosphanium iodide (PubChem CID 87776861) has the molecular formula C35H74IP and a molecular weight of 652.86 g/mol. Its IUPAC name is trioctyl(undecyl)phosphanium iodide.

Molecular Properties

Compound Nametrioctyl(undecyl)phosphanium iodide
PubChem CID87776861
Molecular FormulaC35H74IP
Molecular Weight652.86 g/mol
Exact Mass652.46
IUPAC Nametrioctyl(undecyl)phosphanium iodide
SMILESCCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C35H74P.HI/c1-5-9-13-17-21-22-23-27-31-35-36(32-28-24-18-14-10-6-2,33-29-25-19-15-11-7-3)34-30-26-20-16-12-8-4;/h5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyKOVNDRKBFOLYIQ-UHFFFAOYSA-M
XLogP10.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hexadecyl(trihexyl)phosphanium iodide
CID 87778701
tetraoctadecylphosphanium iodide
CID 21470282
triheptyl(pentyl)phosphanium iodide
CID 87777949
dihexyl-di(tetradecyl)phosphanium iodide
CID 87778643
dihexyl(dioctadecyl)phosphanium iodide
CID 87778941
dibutyl(didecyl)phosphanium iodide
CID 87776919
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
dodecyl-tri(tetradecyl)phosphanium
CID 87807387
tri(heptadecyl)-pentadecylphosphanium
CID 87810198
heptyl-tri(undecyl)phosphanium
CID 87895668
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687

Frequently Asked Questions

What is the IUPAC name of trioctyl(undecyl)phosphanium iodide?
The IUPAC name of trioctyl(undecyl)phosphanium iodide (CID 87776861) is trioctyl(undecyl)phosphanium iodide.
What is the SMILES notation for trioctyl(undecyl)phosphanium iodide?
The canonical SMILES for trioctyl(undecyl)phosphanium iodide is CCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-].
What is the InChIKey of trioctyl(undecyl)phosphanium iodide?
The InChIKey is KOVNDRKBFOLYIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74P.HI/c1-5-9-13-17-21-22-23-27-31-35-36(32-28-24-18-14-10-6-2,33-29-25-19-15-11-7-3)34-30-26-20-16-12-8-4;/h5-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trioctyl(undecyl)phosphanium iodide?
trioctyl(undecyl)phosphanium iodide has a molecular weight of 652.86 g/mol, XLogP of 10.62, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl(undecyl)phosphanium iodide is sourced from PubChem (CID 87776861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).