tributyl(hexyl)phosphanium chloride

C18H40ClP — CID 23317382

IUPACtributyl(hexyl)phosphanium chloride
SMILESCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C18H40P.ClH/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;/h5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyAEMACIJBXGZKLE-UHFFFAOYSA-M
MW322.95 g/mol
LogP3.99
Rot. Bonds14

About tributyl(hexyl)phosphanium chloride

tributyl(hexyl)phosphanium chloride (PubChem CID 23317382) has the molecular formula C18H40ClP and a molecular weight of 322.95 g/mol. Its IUPAC name is tributyl(hexyl)phosphanium chloride.

Molecular Properties

Compound Nametributyl(hexyl)phosphanium chloride
PubChem CID23317382
Molecular FormulaC18H40ClP
Molecular Weight322.95 g/mol
Exact Mass322.26
IUPAC Nametributyl(hexyl)phosphanium chloride
SMILESCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C18H40P.ClH/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;/h5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyAEMACIJBXGZKLE-UHFFFAOYSA-M
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.95
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl(hexyl)phosphanium chloride?
The IUPAC name of tributyl(hexyl)phosphanium chloride (CID 23317382) is tributyl(hexyl)phosphanium chloride.
What is the SMILES notation for tributyl(hexyl)phosphanium chloride?
The canonical SMILES for tributyl(hexyl)phosphanium chloride is CCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-].
What is the InChIKey of tributyl(hexyl)phosphanium chloride?
The InChIKey is AEMACIJBXGZKLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40P.ClH/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;/h5-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl(hexyl)phosphanium chloride?
tributyl(hexyl)phosphanium chloride has a molecular weight of 322.95 g/mol, XLogP of 3.99, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(hexyl)phosphanium chloride is sourced from PubChem (CID 23317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).