2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H59NO8P+ — CID 88540158

IUPAC2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C28H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)28(27(25-30)36-32)37-38(33,34)35-24-23-29(2,3)4/h27-28,30H,5-25H2,1-4H3,(H-,32,33,34)/p+1/t27-,28?/m0/s1
InChIKeyHKXQSPFYAGTPJJ-MBMZGMDYSA-O
MW568.75 g/mol
LogP6.66
Rot. Bonds28

About 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 88540158) has the molecular formula C28H59NO8P+ and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID88540158
Molecular FormulaC28H59NO8P+
Molecular Weight568.75 g/mol
Exact Mass568.40
IUPAC Name2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C28H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)28(27(25-30)36-32)37-38(33,34)35-24-23-29(2,3)4/h27-28,30H,5-25H2,1-4H3,(H-,32,33,34)/p+1/t27-,28?/m0/s1
InChIKeyHKXQSPFYAGTPJJ-MBMZGMDYSA-O
XLogP6.66
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87944746
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87114391
2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 126650024
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87456559
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
CID 101150286

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 88540158) is 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO.
What is the InChIKey of 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HKXQSPFYAGTPJJ-MBMZGMDYSA-O. The full InChI is InChI=1S/C28H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)28(27(25-30)36-32)37-38(33,34)35-24-23-29(2,3)4/h27-28,30H,5-25H2,1-4H3,(H-,32,33,34)/p+1/t27-,28?/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 568.75 g/mol, XLogP of 6.66, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 88540158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).