tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride

C20H35Cl2P — CID 67656234

IUPACtributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccccc1CCl.[Cl-]
InChIInChI=1S/C20H35ClP.ClH/c1-4-7-14-22(15-8-5-2,16-9-6-3)18-20-13-11-10-12-19(20)17-21;/h10-13H,4-9,14-18H2,1-3H3;1H/q+1;/p-1
InChIKeyBWAPZWSOQBLNID-UHFFFAOYSA-M
MW377.38 g/mol
LogP4.35
Rot. Bonds12

About tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride

tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride (PubChem CID 67656234) has the molecular formula C20H35Cl2P and a molecular weight of 377.38 g/mol. Its IUPAC name is tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride.

Molecular Properties

Compound Nametributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride
PubChem CID67656234
Molecular FormulaC20H35Cl2P
Molecular Weight377.38 g/mol
Exact Mass376.19
IUPAC Nametributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccccc1CCl.[Cl-]
InChIInChI=1S/C20H35ClP.ClH/c1-4-7-14-22(15-8-5-2,16-9-6-3)18-20-13-11-10-12-19(20)17-21;/h10-13H,4-9,14-18H2,1-3H3;1H/q+1;/p-1
InChIKeyBWAPZWSOQBLNID-UHFFFAOYSA-M
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride?
The IUPAC name of tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride (CID 67656234) is tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride.
What is the SMILES notation for tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride?
The canonical SMILES for tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride is CCCC[P+](CCCC)(CCCC)Cc1ccccc1CCl.[Cl-].
What is the InChIKey of tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride?
The InChIKey is BWAPZWSOQBLNID-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35ClP.ClH/c1-4-7-14-22(15-8-5-2,16-9-6-3)18-20-13-11-10-12-19(20)17-21;/h10-13H,4-9,14-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride?
tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride has a molecular weight of 377.38 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[2-(chloromethyl)phenyl]methyl]phosphanium chloride is sourced from PubChem (CID 67656234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).