bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium

C34H60Br2O5P+ — CID 173033020

IUPACbis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium
SMILESCCCCCCCCCCCCCCC(=CBr)C(=O)O[P+](=O)OC(=O)C(=CBr)CCCCCCCCCCCCCC
InChIInChI=1S/C34H60Br2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-35)33(37)40-42(39)41-34(38)32(30-36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1
InChIKeyXQPUDTJEUQCONL-UHFFFAOYSA-N
MW739.63 g/mol
LogP13.47
Rot. Bonds30

About bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium

bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium (PubChem CID 173033020) has the molecular formula C34H60Br2O5P+ and a molecular weight of 739.63 g/mol. Its IUPAC name is bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium
PubChem CID173033020
Molecular FormulaC34H60Br2O5P+
Molecular Weight739.63 g/mol
Exact Mass737.25
IUPAC Namebis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium
SMILESCCCCCCCCCCCCCCC(=CBr)C(=O)O[P+](=O)OC(=O)C(=CBr)CCCCCCCCCCCCCC
InChIInChI=1S/C34H60Br2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-35)33(37)40-42(39)41-34(38)32(30-36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1
InChIKeyXQPUDTJEUQCONL-UHFFFAOYSA-N
XLogP13.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.63
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium?
The IUPAC name of bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium (CID 173033020) is bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium.
What is the SMILES notation for bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium?
The canonical SMILES for bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium is CCCCCCCCCCCCCCC(=CBr)C(=O)O[P+](=O)OC(=O)C(=CBr)CCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium?
The InChIKey is XQPUDTJEUQCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60Br2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-35)33(37)40-42(39)41-34(38)32(30-36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1.
What are the key properties of bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium?
bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium has a molecular weight of 739.63 g/mol, XLogP of 13.47, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethylidene)hexadecanoyloxy]-oxophosphanium is sourced from PubChem (CID 173033020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).