[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C34H70NO8P — CID 88540289

IUPAC[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C34H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(37)34(33(31-36)42-38)43-44(39,40)41-30-29-35(2,3)4/h33-34,36H,5-31H2,1-4H3,(H-,38,39,40)/t33-,34?/m0/s1
InChIKeyXRZHSQSHDAQGBK-CDRRMRQFSA-N
MW651.91 g/mol
LogP8.36
Rot. Bonds34

About [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88540289) has the molecular formula C34H70NO8P and a molecular weight of 651.91 g/mol. Its IUPAC name is [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88540289
Molecular FormulaC34H70NO8P
Molecular Weight651.91 g/mol
Exact Mass651.48
IUPAC Name[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C34H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(37)34(33(31-36)42-38)43-44(39,40)41-30-29-35(2,3)4/h33-34,36H,5-31H2,1-4H3,(H-,38,39,40)/t33-,34?/m0/s1
InChIKeyXRZHSQSHDAQGBK-CDRRMRQFSA-N
XLogP8.36
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.91
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 88540158
[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87456559
2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87944746
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87789705
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88503852
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88540289) is [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OO.
What is the InChIKey of [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XRZHSQSHDAQGBK-CDRRMRQFSA-N. The full InChI is InChI=1S/C34H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(37)34(33(31-36)42-38)43-44(39,40)41-30-29-35(2,3)4/h33-34,36H,5-31H2,1-4H3,(H-,38,39,40)/t33-,34?/m0/s1.
What are the key properties of [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 651.91 g/mol, XLogP of 8.36, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88540289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).