hexadecyl(trihexyl)phosphanium iodide

C34H72IP — CID 87778701

IUPAChexadecyl(trihexyl)phosphanium iodide
SMILESCCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C34H72P.HI/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;/h5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyXTCKSFDNVOBVMF-UHFFFAOYSA-M
MW638.83 g/mol
LogP10.23
Rot. Bonds30

About hexadecyl(trihexyl)phosphanium iodide

hexadecyl(trihexyl)phosphanium iodide (PubChem CID 87778701) has the molecular formula C34H72IP and a molecular weight of 638.83 g/mol. Its IUPAC name is hexadecyl(trihexyl)phosphanium iodide.

Molecular Properties

Compound Namehexadecyl(trihexyl)phosphanium iodide
PubChem CID87778701
Molecular FormulaC34H72IP
Molecular Weight638.83 g/mol
Exact Mass638.44
IUPAC Namehexadecyl(trihexyl)phosphanium iodide
SMILESCCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C34H72P.HI/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;/h5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyXTCKSFDNVOBVMF-UHFFFAOYSA-M
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 510.23
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'}

Analyze hexadecyl(trihexyl)phosphanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetraoctadecylphosphanium iodide
CID 21470282
triheptyl(pentyl)phosphanium iodide
CID 87777949
trioctyl(undecyl)phosphanium iodide
CID 87776861
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
heptyl-tri(undecyl)phosphanium
CID 87895668
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687
tri(nonadecyl)-undecylphosphanium
CID 87808807

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trihexyl)phosphanium iodide?
The IUPAC name of hexadecyl(trihexyl)phosphanium iodide (CID 87778701) is hexadecyl(trihexyl)phosphanium iodide.
What is the SMILES notation for hexadecyl(trihexyl)phosphanium iodide?
The canonical SMILES for hexadecyl(trihexyl)phosphanium iodide is CCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[I-].
What is the InChIKey of hexadecyl(trihexyl)phosphanium iodide?
The InChIKey is XTCKSFDNVOBVMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72P.HI/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;/h5-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of hexadecyl(trihexyl)phosphanium iodide?
hexadecyl(trihexyl)phosphanium iodide has a molecular weight of 638.83 g/mol, XLogP of 10.23, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trihexyl)phosphanium iodide is sourced from PubChem (CID 87778701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).