[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

C53H59NO5P2+2 — CID 118689259

IUPAC[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H58NO5P2/c1-54-53(57)44(42-58-51(55)38-22-8-24-40-60(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-59-52(56)39-23-9-25-41-61(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37,44H,8-9,22-25,38-43H2,1H3/q+1/p+1
InChIKeyHQFQNLVMMWAWFW-UHFFFAOYSA-O
MW852.01 g/mol
LogP8.54
Rot. Bonds23

About [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 118689259) has the molecular formula C53H59NO5P2+2 and a molecular weight of 852.01 g/mol. Its IUPAC name is [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID118689259
Molecular FormulaC53H59NO5P2+2
Molecular Weight852.01 g/mol
Exact Mass851.39
IUPAC Name[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H58NO5P2/c1-54-53(57)44(42-58-51(55)38-22-8-24-40-60(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-59-52(56)39-23-9-25-41-61(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37,44H,8-9,22-25,38-43H2,1H3/q+1/p+1
InChIKeyHQFQNLVMMWAWFW-UHFFFAOYSA-O
XLogP8.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (CID 118689259) is [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is CNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is HQFQNLVMMWAWFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58NO5P2/c1-54-53(57)44(42-58-51(55)38-22-8-24-40-60(45-26-10-2-11-27-45,46-28-12-3-13-29-46)47-30-14-4-15-31-47)43-59-52(56)39-23-9-25-41-61(48-32-16-5-17-33-48,49-34-18-6-19-35-49)50-36-20-7-21-37-50/h2-7,10-21,26-37,44H,8-9,22-25,38-43H2,1H3/q+1/p+1.
What are the key properties of [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 852.01 g/mol, XLogP of 8.54, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 118689259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).