propyl phosphate;bis(tetrahexylphosphanium)

C51H111O4P3 — CID 87474397

IUPACpropyl phosphate;bis(tetrahexylphosphanium)
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCOP(=O)([O-])[O-]
InChIInChI=1S/2C24H52P.C3H9O4P/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-3-7-8(4,5)6/h2*5-24H2,1-4H3;2-3H2,1H3,(H2,4,5,6)/q2*+1;/p-2
InChIKeyUZHIVWVFEGHEDY-UHFFFAOYSA-L
MW881.37 g/mol
LogP17.89
Rot. Bonds43

About propyl phosphate;bis(tetrahexylphosphanium)

propyl phosphate;bis(tetrahexylphosphanium) (PubChem CID 87474397) has the molecular formula C51H111O4P3 and a molecular weight of 881.37 g/mol. Its IUPAC name is propyl phosphate;bis(tetrahexylphosphanium).

Molecular Properties

Compound Namepropyl phosphate;bis(tetrahexylphosphanium)
PubChem CID87474397
Molecular FormulaC51H111O4P3
Molecular Weight881.37 g/mol
Exact Mass880.77
IUPAC Namepropyl phosphate;bis(tetrahexylphosphanium)
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCOP(=O)([O-])[O-]
InChIInChI=1S/2C24H52P.C3H9O4P/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-3-7-8(4,5)6/h2*5-24H2,1-4H3;2-3H2,1H3,(H2,4,5,6)/q2*+1;/p-2
InChIKeyUZHIVWVFEGHEDY-UHFFFAOYSA-L
XLogP17.89
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.37
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl phosphate;bis(tetrahexylphosphanium) 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

dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
dilithium;tetradecyl phosphate
CID 139820221
calcium dotriacontyl phosphate
CID 164901019
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
bis(neodymium(3+));octyl phosphate
CID 141387677
calcium;sodium;pentadecyl phosphate
CID 172731404
dipotassium;octyl phosphate
CID 29394
dipotassium;tetradecyl phosphate
CID 11089999
dipotassium;octadecyl phosphate
CID 20511704

Frequently Asked Questions

What is the IUPAC name of propyl phosphate;bis(tetrahexylphosphanium)?
The IUPAC name of propyl phosphate;bis(tetrahexylphosphanium) (CID 87474397) is propyl phosphate;bis(tetrahexylphosphanium).
What is the SMILES notation for propyl phosphate;bis(tetrahexylphosphanium)?
The canonical SMILES for propyl phosphate;bis(tetrahexylphosphanium) is CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCOP(=O)([O-])[O-].
What is the InChIKey of propyl phosphate;bis(tetrahexylphosphanium)?
The InChIKey is UZHIVWVFEGHEDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H52P.C3H9O4P/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-2-3-7-8(4,5)6/h2*5-24H2,1-4H3;2-3H2,1H3,(H2,4,5,6)/q2*+1;/p-2.
What are the key properties of propyl phosphate;bis(tetrahexylphosphanium)?
propyl phosphate;bis(tetrahexylphosphanium) has a molecular weight of 881.37 g/mol, XLogP of 17.89, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl phosphate;bis(tetrahexylphosphanium) is sourced from PubChem (CID 87474397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).