tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium

C31H66P+ — CID 59676416

IUPACtributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CC(CCC(C)CC(C)(C)C)CC(C)CC(C)(C)C
InChIInChI=1S/C31H66P/c1-12-15-20-32(21-16-13-2,22-17-14-3)26-29(23-28(5)25-31(9,10)11)19-18-27(4)24-30(6,7)8/h27-29H,12-26H2,1-11H3/q+1
InChIKeyJLZKLSFHGTYTMC-UHFFFAOYSA-N
MW469.84 g/mol
LogP11.34
Rot. Bonds18

About tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium

tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium (PubChem CID 59676416) has the molecular formula C31H66P+ and a molecular weight of 469.84 g/mol. Its IUPAC name is tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium.

Molecular Properties

Compound Nametributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium
PubChem CID59676416
Molecular FormulaC31H66P+
Molecular Weight469.84 g/mol
Exact Mass469.49
IUPAC Nametributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CC(CCC(C)CC(C)(C)C)CC(C)CC(C)(C)C
InChIInChI=1S/C31H66P/c1-12-15-20-32(21-16-13-2,22-17-14-3)26-29(23-28(5)25-31(9,10)11)19-18-27(4)24-30(6,7)8/h27-29H,12-26H2,1-11H3/q+1
InChIKeyJLZKLSFHGTYTMC-UHFFFAOYSA-N
XLogP11.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium 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

hexane;2,2,4-trimethyloctane
CID 174278610
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
8-ethyl-2,2,4-trimethyldodecan-6-ol
CID 19788763
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053
2,2,4-trimethylundecan-6-ol
CID 115784414
2,2,4,8,10,10-hexamethylundecane
CID 54023173
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
CID 160854637
tributyl(2-ethylhexyl)phosphanium
CID 20519085
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
CID 151128370
5,9-dibutyl-7-methyltridecane
CID 20810653
N-(2-ethylhexyl)-N-(3,5,5-trimethylhexyl)decan-1-amine
CID 150267312

Frequently Asked Questions

What is the IUPAC name of tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium?
The IUPAC name of tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium (CID 59676416) is tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium.
What is the SMILES notation for tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium?
The canonical SMILES for tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium is CCCC[P+](CCCC)(CCCC)CC(CCC(C)CC(C)(C)C)CC(C)CC(C)(C)C.
What is the InChIKey of tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium?
The InChIKey is JLZKLSFHGTYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66P/c1-12-15-20-32(21-16-13-2,22-17-14-3)26-29(23-28(5)25-31(9,10)11)19-18-27(4)24-30(6,7)8/h27-29H,12-26H2,1-11H3/q+1.
What are the key properties of tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium?
tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium has a molecular weight of 469.84 g/mol, XLogP of 11.34, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5,7,7-trimethyl-2-(2,4,4-trimethylpentyl)octyl]phosphanium is sourced from PubChem (CID 59676416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).