dibenzyl(didodecyl)phosphanium bromide

C38H64BrP — CID 69306465

IUPACdibenzyl(didodecyl)phosphanium bromide
SMILESCCCCCCCCCCCC[P+](CCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C38H64P.BrH/c1-3-5-7-9-11-13-15-17-19-27-33-39(35-37-29-23-21-24-30-37,36-38-31-25-22-26-32-38)34-28-20-18-16-14-12-10-8-6-4-2;/h21-26,29-32H,3-20,27-28,33-36H2,1-2H3;1H/q+1;/p-1
InChIKeyPWTJLKYTUBZTBY-UHFFFAOYSA-M
MW631.81 g/mol
LogP10.25
Rot. Bonds26

About dibenzyl(didodecyl)phosphanium bromide

dibenzyl(didodecyl)phosphanium bromide (PubChem CID 69306465) has the molecular formula C38H64BrP and a molecular weight of 631.81 g/mol. Its IUPAC name is dibenzyl(didodecyl)phosphanium bromide.

Molecular Properties

Compound Namedibenzyl(didodecyl)phosphanium bromide
PubChem CID69306465
Molecular FormulaC38H64BrP
Molecular Weight631.81 g/mol
Exact Mass630.39
IUPAC Namedibenzyl(didodecyl)phosphanium bromide
SMILESCCCCCCCCCCCC[P+](CCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C38H64P.BrH/c1-3-5-7-9-11-13-15-17-19-27-33-39(35-37-29-23-21-24-30-37,36-38-31-25-22-26-32-38)34-28-20-18-16-14-12-10-8-6-4-2;/h21-26,29-32H,3-20,27-28,33-36H2,1-2H3;1H/q+1;/p-1
InChIKeyPWTJLKYTUBZTBY-UHFFFAOYSA-M
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 510.25
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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Related Compounds

dibenzyl(didecyl)phosphanium
CID 69307785
dibenzyl-hexyl-propylphosphanium
CID 175204053
dibenzyl(dipentyl)phosphanium chloride
CID 69306220
tribenzyl(decyl)phosphanium iodide
CID 69307604
benzyl-dimethyl-tetradecylphosphanium bromide
CID 69306168
benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride
CID 158311168
benzyl-dimethyl-pentadecylphosphanium
CID 157445205
benzyl-dec-9-enyl-dioctylphosphanium
CID 67372457
benzyl-decyl-dimethylphosphanium chloride
CID 67153395
azane;benzyl-didecyl-prop-2-enylphosphanium;hydrobromide
CID 174799231
benzyl(tripropyl)phosphanium bromide
CID 68744786
benzyl-hexyl-diphenylphosphanium chloride
CID 139486895

Frequently Asked Questions

What is the IUPAC name of dibenzyl(didodecyl)phosphanium bromide?
The IUPAC name of dibenzyl(didodecyl)phosphanium bromide (CID 69306465) is dibenzyl(didodecyl)phosphanium bromide.
What is the SMILES notation for dibenzyl(didodecyl)phosphanium bromide?
The canonical SMILES for dibenzyl(didodecyl)phosphanium bromide is CCCCCCCCCCCC[P+](CCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-].
What is the InChIKey of dibenzyl(didodecyl)phosphanium bromide?
The InChIKey is PWTJLKYTUBZTBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H64P.BrH/c1-3-5-7-9-11-13-15-17-19-27-33-39(35-37-29-23-21-24-30-37,36-38-31-25-22-26-32-38)34-28-20-18-16-14-12-10-8-6-4-2;/h21-26,29-32H,3-20,27-28,33-36H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dibenzyl(didodecyl)phosphanium bromide?
dibenzyl(didodecyl)phosphanium bromide has a molecular weight of 631.81 g/mol, XLogP of 10.25, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(didodecyl)phosphanium bromide is sourced from PubChem (CID 69306465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).