tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide

C36H78Br2P2 — CID 11765500

IUPACtributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide
SMILESCCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZQHJAOSIJREVKP-UHFFFAOYSA-L
MW732.78 g/mol
LogP7.73
Rot. Bonds31

About tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide

tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide (PubChem CID 11765500) has the molecular formula C36H78Br2P2 and a molecular weight of 732.78 g/mol. Its IUPAC name is tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide.

Molecular Properties

Compound Nametributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide
PubChem CID11765500
Molecular FormulaC36H78Br2P2
Molecular Weight732.78 g/mol
Exact Mass730.39
IUPAC Nametributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide
SMILESCCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZQHJAOSIJREVKP-UHFFFAOYSA-L
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 57.73
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(12-tributylphosphaniumyldodecyl)phosphanium dibromide?
The IUPAC name of tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide (CID 11765500) is tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide.
What is the SMILES notation for tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide?
The canonical SMILES for tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide is CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-].
What is the InChIKey of tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide?
The InChIKey is ZQHJAOSIJREVKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide?
tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide has a molecular weight of 732.78 g/mol, XLogP of 7.73, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(12-tributylphosphaniumyldodecyl)phosphanium dibromide is sourced from PubChem (CID 11765500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).